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/H83-2fee939f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H83-2fee939f/inputs/seq.fa: 2 curr_seq: _UAUACACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUGUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUACACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUGUAUA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.798141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.798141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.298948 (E_RNA) where: Base-Base interactions energy: 1.536 where: short stacking energy: 1.536 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: 755.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -349.880457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.880457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.400076 (E_RNA) where: Base-Base interactions energy: -251.810 where: short stacking energy: -104.228 Base-Backbone interact. energy: 0.869 local terms energy: -112.459439 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 13.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -331.288763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.288763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.758407 (E_RNA) where: Base-Base interactions energy: -230.285 where: short stacking energy: -90.920 Base-Backbone interact. energy: -0.152 local terms energy: -114.848722 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 13.470 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -353.484671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.484671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.577848 (E_RNA) where: Base-Base interactions energy: -248.196 where: short stacking energy: -95.199 Base-Backbone interact. energy: -0.457 local terms energy: -119.924355 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 15.093 (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: 2 Temperature: 1.050000 Total energy: -333.253705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.253705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.413213 (E_RNA) where: Base-Base interactions energy: -247.344 where: short stacking energy: -91.574 Base-Backbone interact. energy: 0.315 local terms energy: -97.913144 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -22.197 Dist. restrs. and SS energy: 11.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -364.973521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.973521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.326340 (E_RNA) where: Base-Base interactions energy: -267.485 where: short stacking energy: -98.716 Base-Backbone interact. energy: -0.148 local terms energy: -109.755634 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 12.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -351.413421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.413421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.003515 (E_RNA) where: Base-Base interactions energy: -246.186 where: short stacking energy: -80.957 Base-Backbone interact. energy: -0.525 local terms energy: -110.292647 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -300.667529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.667529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.839495 (E_RNA) where: Base-Base interactions energy: -215.671 where: short stacking energy: -67.859 Base-Backbone interact. energy: 1.957 local terms energy: -100.174958 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -13.789 Dist. restrs. and SS energy: 13.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -274.768863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.768863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.744733 (E_RNA) where: Base-Base interactions energy: -195.754 where: short stacking energy: -81.124 Base-Backbone interact. energy: -1.837 local terms energy: -102.154323 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 24.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -369.974597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.974597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.783398 (E_RNA) where: Base-Base interactions energy: -278.938 where: short stacking energy: -108.260 Base-Backbone interact. energy: 0.308 local terms energy: -100.381971 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 8.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -229.467147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.467147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.230576 (E_RNA) where: Base-Base interactions energy: -160.416 where: short stacking energy: -60.223 Base-Backbone interact. energy: 0.446 local terms energy: -92.746052 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -9.932 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 22.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -396.303903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.303903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.868822 (E_RNA) where: Base-Base interactions energy: -289.420 where: short stacking energy: -100.637 Base-Backbone interact. energy: -1.463 local terms energy: -115.985772 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 10.565 (S_DIST_RNA) chem. 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: -393.882816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.882816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.787595 (E_RNA) where: Base-Base interactions energy: -276.888 where: short stacking energy: -105.643 Base-Backbone interact. energy: -0.090 local terms energy: -130.810322 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 13.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -377.718334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.718334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.883763 (E_RNA) where: Base-Base interactions energy: -259.745 where: short stacking energy: -96.635 Base-Backbone interact. energy: -0.584 local terms energy: -129.820704 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 11.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -417.500019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.500019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.800991 (E_RNA) where: Base-Base interactions energy: -305.683 where: short stacking energy: -112.558 Base-Backbone interact. energy: -0.133 local terms energy: -122.588631 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 10.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -346.487758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.487758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.658165 (E_RNA) where: Base-Base interactions energy: -249.863 where: short stacking energy: -99.889 Base-Backbone interact. energy: -1.511 local terms energy: -104.284823 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -334.329718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.329718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.154564 (E_RNA) where: Base-Base interactions energy: -247.031 where: short stacking energy: -92.589 Base-Backbone interact. energy: -0.630 local terms energy: -98.493594 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 11.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -374.316473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.316473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.606042 (E_RNA) where: Base-Base interactions energy: -267.307 where: short stacking energy: -90.344 Base-Backbone interact. energy: -0.023 local terms energy: -116.275851 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 9.290 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -345.269391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.269391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.039843 (E_RNA) where: Base-Base interactions energy: -254.365 where: short stacking energy: -89.871 Base-Backbone interact. energy: -0.238 local terms energy: -101.263064 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 9.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -332.455991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.455991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.315029 (E_RNA) where: Base-Base interactions energy: -244.144 where: short stacking energy: -97.819 Base-Backbone interact. energy: -0.255 local terms energy: -106.915929 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 18.859 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -292.353445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.353445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.119043 (E_RNA) where: Base-Base interactions energy: -219.247 where: short stacking energy: -79.963 Base-Backbone interact. energy: -1.437 local terms energy: -86.434641 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 14.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -416.035050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.035050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.833179 (E_RNA) where: Base-Base interactions energy: -289.082 where: short stacking energy: -106.802 Base-Backbone interact. energy: -0.216 local terms energy: -142.657444 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 14.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -404.163962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.163962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.190031 (E_RNA) where: Base-Base interactions energy: -296.886 where: short stacking energy: -103.357 Base-Backbone interact. energy: -0.133 local terms energy: -121.171064 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 14.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -421.767993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.767993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.065665 (E_RNA) where: Base-Base interactions energy: -309.695 where: short stacking energy: -120.506 Base-Backbone interact. energy: -0.100 local terms energy: -123.972934 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 10.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -395.829741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.829741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.043999 (E_RNA) where: Base-Base interactions energy: -285.701 where: short stacking energy: -101.479 Base-Backbone interact. energy: -0.352 local terms energy: -115.990736 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -349.309240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.309240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.992123 (E_RNA) where: Base-Base interactions energy: -256.542 where: short stacking energy: -100.893 Base-Backbone interact. energy: 0.134 local terms energy: -104.583942 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -6.265 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 11.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -347.540029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.540029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.577867 (E_RNA) where: Base-Base interactions energy: -257.893 where: short stacking energy: -109.301 Base-Backbone interact. energy: -0.287 local terms energy: -109.397634 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 20.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -406.123945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.123945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.487565 (E_RNA) where: Base-Base interactions energy: -287.634 where: short stacking energy: -111.511 Base-Backbone interact. energy: -0.284 local terms energy: -130.569912 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 12.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -407.777098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.777098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.840699 (E_RNA) where: Base-Base interactions energy: -297.694 where: short stacking energy: -113.374 Base-Backbone interact. energy: -0.788 local terms energy: -118.821801 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 8.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -330.141816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.141816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.833561 (E_RNA) where: Base-Base interactions energy: -241.925 where: short stacking energy: -78.010 Base-Backbone interact. energy: -1.214 local terms energy: -108.694201 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 21.692 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -363.388788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.388788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.820021 (E_RNA) where: Base-Base interactions energy: -271.755 where: short stacking energy: -113.208 Base-Backbone interact. energy: -0.311 local terms energy: -101.753569 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 10.431 (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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -426.445857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.445857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.919455 (E_RNA) where: Base-Base interactions energy: -314.628 where: short stacking energy: -113.953 Base-Backbone interact. energy: -0.141 local terms energy: -128.652493 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -28.174 Dist. restrs. and SS energy: 12.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -433.732732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.732732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.074550 (E_RNA) where: Base-Base interactions energy: -325.649 where: short stacking energy: -121.166 Base-Backbone interact. energy: -0.621 local terms energy: -120.804327 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 13.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -394.603347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.603347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.840587 (E_RNA) where: Base-Base interactions energy: -291.263 where: short stacking energy: -107.773 Base-Backbone interact. energy: 0.246 local terms energy: -110.823908 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -362.390123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.390123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.805979 (E_RNA) where: Base-Base interactions energy: -265.152 where: short stacking energy: -93.476 Base-Backbone interact. energy: -0.339 local terms energy: -110.315085 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 13.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -405.467086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.467086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.008851 (E_RNA) where: Base-Base interactions energy: -296.344 where: short stacking energy: -108.389 Base-Backbone interact. energy: -0.342 local terms energy: -116.323222 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -402.186084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.186084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.461747 (E_RNA) where: Base-Base interactions energy: -291.825 where: short stacking energy: -114.069 Base-Backbone interact. energy: 0.471 local terms energy: -126.418868 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 14.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -378.220998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.220998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.576370 (E_RNA) where: Base-Base interactions energy: -276.184 where: short stacking energy: -102.158 Base-Backbone interact. energy: 0.564 local terms energy: -109.956303 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.724461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.724461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.469612 (E_RNA) where: Base-Base interactions energy: -322.695 where: short stacking energy: -111.044 Base-Backbone interact. energy: -0.068 local terms energy: -105.722447 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -339.876337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.876337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.832285 (E_RNA) where: Base-Base interactions energy: -261.464 where: short stacking energy: -99.928 Base-Backbone interact. energy: 0.514 local terms energy: -105.882304 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 26.956 (S_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: 5 Temperature: 1.350000 Total energy: -394.851822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.851822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.689034 (E_RNA) where: Base-Base interactions energy: -291.087 where: short stacking energy: -114.740 Base-Backbone interact. energy: -0.714 local terms energy: -113.888172 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 10.837 (S_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: 6 Temperature: 0.900000 Total energy: -440.041505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.041505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.169973 (E_RNA) where: Base-Base interactions energy: -327.242 where: short stacking energy: -123.613 Base-Backbone interact. energy: -0.236 local terms energy: -121.691378 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 9.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -430.988249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.988249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.858376 (E_RNA) where: Base-Base interactions energy: -318.903 where: short stacking energy: -122.941 Base-Backbone interact. energy: -0.519 local terms energy: -122.436821 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 10.870 (S_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: 6 Temperature: 1.000000 Total energy: -384.460607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.460607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.283728 (E_RNA) where: Base-Base interactions energy: -281.506 where: short stacking energy: -100.298 Base-Backbone interact. energy: -0.632 local terms energy: -113.219045 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 10.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -354.278827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.278827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.302575 (E_RNA) where: Base-Base interactions energy: -258.099 where: short stacking energy: -83.680 Base-Backbone interact. energy: -0.730 local terms energy: -103.473722 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -4.735 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 8.024 (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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -434.551152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.551152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.831491 (E_RNA) where: Base-Base interactions energy: -320.937 where: short stacking energy: -116.854 Base-Backbone interact. energy: 0.697 local terms energy: -122.124979 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -418.290139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.290139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.649872 (E_RNA) where: Base-Base interactions energy: -304.095 where: short stacking energy: -118.252 Base-Backbone interact. energy: 1.059 local terms energy: -125.858177 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 9.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -415.344420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.344420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.020062 (E_RNA) where: Base-Base interactions energy: -295.525 where: short stacking energy: -113.956 Base-Backbone interact. energy: -0.130 local terms energy: -122.594154 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -383.901691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.901691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.108346 (E_RNA) where: Base-Base interactions energy: -280.210 where: short stacking energy: -108.562 Base-Backbone interact. energy: -0.383 local terms energy: -121.515733 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 18.207 (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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -429.949516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.949516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.683572 (E_RNA) where: Base-Base interactions energy: -310.991 where: short stacking energy: -119.658 Base-Backbone interact. energy: 0.251 local terms energy: -126.943296 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -337.067142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.067142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.698897 (E_RNA) where: Base-Base interactions energy: -241.413 where: short stacking energy: -96.607 Base-Backbone interact. energy: 0.578 local terms energy: -114.864485 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 18.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -443.976260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.976260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.466396 (E_RNA) where: Base-Base interactions energy: -341.596 where: short stacking energy: -122.908 Base-Backbone interact. energy: 1.134 local terms energy: -116.491852 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 12.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -437.599896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.599896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.776497 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -120.843 Base-Backbone interact. energy: 0.920 local terms energy: -137.743497 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 13.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -398.283671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.283671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.344608 (E_RNA) where: Base-Base interactions energy: -297.430 where: short stacking energy: -108.289 Base-Backbone interact. energy: -0.790 local terms energy: -110.219199 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 10.061 (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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -447.953029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.953029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.451428 (E_RNA) where: Base-Base interactions energy: -328.455 where: short stacking energy: -123.315 Base-Backbone interact. energy: -0.146 local terms energy: -124.925151 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -355.078530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.078530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.968088 (E_RNA) where: Base-Base interactions energy: -255.202 where: short stacking energy: -91.882 Base-Backbone interact. energy: -0.182 local terms energy: -112.583858 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 12.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -426.731372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.731372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.263702 (E_RNA) where: Base-Base interactions energy: -318.111 where: short stacking energy: -111.435 Base-Backbone interact. energy: -1.188 local terms energy: -115.964843 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -428.666471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.666471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.534028 (E_RNA) where: Base-Base interactions energy: -308.463 where: short stacking energy: -115.138 Base-Backbone interact. energy: -0.173 local terms energy: -127.982661 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 6.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -442.053583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.053583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.669246 (E_RNA) where: Base-Base interactions energy: -333.317 where: short stacking energy: -128.462 Base-Backbone interact. energy: -0.169 local terms energy: -117.183374 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -392.589977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.589977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.806791 (E_RNA) where: Base-Base interactions energy: -305.565 where: short stacking energy: -121.531 Base-Backbone interact. energy: 2.550 local terms energy: -98.792087 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 9.217 (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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -371.951928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.951928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.303179 (E_RNA) where: Base-Base interactions energy: -273.965 where: short stacking energy: -112.610 Base-Backbone interact. energy: 0.556 local terms energy: -123.151370 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 22.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -451.213871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.213871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.536159 (E_RNA) where: Base-Base interactions energy: -326.898 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.469 local terms energy: -135.169028 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -441.061988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.061988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.124321 (E_RNA) where: Base-Base interactions energy: -329.051 where: short stacking energy: -117.665 Base-Backbone interact. energy: -0.224 local terms energy: -126.063216 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 13.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -480.659991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.659991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.285797 (E_RNA) where: Base-Base interactions energy: -357.286 where: short stacking energy: -136.322 Base-Backbone interact. energy: 0.469 local terms energy: -129.469003 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -412.130693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.130693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.600261 (E_RNA) where: Base-Base interactions energy: -306.422 where: short stacking energy: -109.375 Base-Backbone interact. energy: -0.045 local terms energy: -121.544755 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 15.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -482.042482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.042482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.111731 (E_RNA) where: Base-Base interactions energy: -345.741 where: short stacking energy: -125.718 Base-Backbone interact. energy: -0.026 local terms energy: -139.344682 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: 3.069 (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: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -358.467222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.467222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.337164 (E_RNA) where: Base-Base interactions energy: -276.828 where: short stacking energy: -102.731 Base-Backbone interact. energy: 5.106 local terms energy: -105.714421 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 15.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -472.177910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.177910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.872804 (E_RNA) where: Base-Base interactions energy: -350.645 where: short stacking energy: -132.682 Base-Backbone interact. energy: 0.067 local terms energy: -126.294923 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -411.493039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.493039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.011490 (E_RNA) where: Base-Base interactions energy: -293.259 where: short stacking energy: -113.446 Base-Backbone interact. energy: -0.139 local terms energy: -127.613563 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -401.365289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.365289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.971781 (E_RNA) where: Base-Base interactions energy: -306.096 where: short stacking energy: -115.456 Base-Backbone interact. energy: -0.154 local terms energy: -108.721707 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 13.606 (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: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -419.457181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.457181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.751217 (E_RNA) where: Base-Base interactions energy: -317.585 where: short stacking energy: -128.533 Base-Backbone interact. energy: 0.063 local terms energy: -111.228993 where: bonds (distance) C4'-P energy: -8.394 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 9.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -458.912236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.912236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.006323 (E_RNA) where: Base-Base interactions energy: -337.010 where: short stacking energy: -126.868 Base-Backbone interact. energy: -0.024 local terms energy: -132.973056 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 11.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -484.203969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.203969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.643605 (E_RNA) where: Base-Base interactions energy: -348.237 where: short stacking energy: -132.571 Base-Backbone interact. energy: -0.005 local terms energy: -140.424447 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 4.440 (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: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -453.295712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.295712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.710779 (E_RNA) where: Base-Base interactions energy: -344.142 where: short stacking energy: -133.558 Base-Backbone interact. energy: -0.782 local terms energy: -120.786586 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 12.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -507.600503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.600503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.343751 (E_RNA) where: Base-Base interactions energy: -373.486 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.532 local terms energy: -135.325529 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -404.049322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.049322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.469004 (E_RNA) where: Base-Base interactions energy: -301.811 where: short stacking energy: -113.865 Base-Backbone interact. energy: 0.242 local terms energy: -114.899713 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 12.420 (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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -488.793143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.793143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.748191 (E_RNA) where: Base-Base interactions energy: -365.236 where: short stacking energy: -143.025 Base-Backbone interact. energy: 1.572 local terms energy: -130.084614 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -349.588111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.588111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.352976 (E_RNA) where: Base-Base interactions energy: -261.598 where: short stacking energy: -91.017 Base-Backbone interact. energy: -0.485 local terms energy: -96.270471 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 8.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -406.829599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.829599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.660740 (E_RNA) where: Base-Base interactions energy: -301.404 where: short stacking energy: -124.412 Base-Backbone interact. energy: -0.020 local terms energy: -124.237530 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 18.831 (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: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -513.451787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.451787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.355513 (E_RNA) where: Base-Base interactions energy: -379.810 where: short stacking energy: -146.440 Base-Backbone interact. energy: -0.002 local terms energy: -138.543551 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -427.649556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.649556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.396439 (E_RNA) where: Base-Base interactions energy: -317.191 where: short stacking energy: -118.673 Base-Backbone interact. energy: -0.211 local terms energy: -116.994963 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -501.456831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.456831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.519426 (E_RNA) where: Base-Base interactions energy: -370.360 where: short stacking energy: -138.367 Base-Backbone interact. energy: 0.020 local terms energy: -134.179399 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -452.938347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.938347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.520204 (E_RNA) where: Base-Base interactions energy: -323.755 where: short stacking energy: -125.414 Base-Backbone interact. energy: 0.724 local terms energy: -141.489500 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 11.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -502.934440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.934440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.344356 (E_RNA) where: Base-Base interactions energy: -372.365 where: short stacking energy: -131.654 Base-Backbone interact. energy: -0.534 local terms energy: -132.445344 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 2.410 (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: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -453.926962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.926962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.598464 (E_RNA) where: Base-Base interactions energy: -331.375 where: short stacking energy: -129.522 Base-Backbone interact. energy: -1.144 local terms energy: -135.079596 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 13.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -503.550856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.550856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.802942 (E_RNA) where: Base-Base interactions energy: -366.037 where: short stacking energy: -139.058 Base-Backbone interact. energy: -0.817 local terms energy: -140.948893 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -397.600571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.600571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.351805 (E_RNA) where: Base-Base interactions energy: -291.655 where: short stacking energy: -111.483 Base-Backbone interact. energy: -0.092 local terms energy: -115.604763 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 9.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -447.448932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.448932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.388547 (E_RNA) where: Base-Base interactions energy: -331.533 where: short stacking energy: -126.862 Base-Backbone interact. energy: -0.350 local terms energy: -129.706364 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 11.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -336.894616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.894616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.324368 (E_RNA) where: Base-Base interactions energy: -239.992 where: short stacking energy: -91.821 Base-Backbone interact. energy: -1.682 local terms energy: -107.650228 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 12.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -545.461092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.461092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.069222 (E_RNA) where: Base-Base interactions energy: -388.982 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.754 local terms energy: -157.333113 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -432.164226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.164226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.725832 (E_RNA) where: Base-Base interactions energy: -315.149 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.381 local terms energy: -122.195882 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -509.306436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.306436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.246120 (E_RNA) where: Base-Base interactions energy: -367.761 where: short stacking energy: -131.733 Base-Backbone interact. energy: -0.107 local terms energy: -142.378716 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -520.020436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.020436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.991669 (E_RNA) where: Base-Base interactions energy: -377.589 where: short stacking energy: -145.618 Base-Backbone interact. energy: 0.904 local terms energy: -146.306806 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -433.866007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.866007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.750340 (E_RNA) where: Base-Base interactions energy: -317.981 where: short stacking energy: -109.792 Base-Backbone interact. energy: -0.445 local terms energy: -125.324805 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -507.676540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.676540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.119735 (E_RNA) where: Base-Base interactions energy: -376.234 where: short stacking energy: -144.950 Base-Backbone interact. energy: 0.183 local terms energy: -134.069232 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -440.791662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.791662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.881642 (E_RNA) where: Base-Base interactions energy: -318.221 where: short stacking energy: -115.472 Base-Backbone interact. energy: -1.223 local terms energy: -128.548161 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -31.180 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -489.404596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.404596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.874966 (E_RNA) where: Base-Base interactions energy: -363.481 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.572 local terms energy: -134.857212 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -406.137582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.137582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.153009 (E_RNA) where: Base-Base interactions energy: -291.963 where: short stacking energy: -104.078 Base-Backbone interact. energy: -2.172 local terms energy: -126.017709 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 14.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -533.992269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.992269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.854774 (E_RNA) where: Base-Base interactions energy: -400.226 where: short stacking energy: -155.455 Base-Backbone interact. energy: 2.603 local terms energy: -137.231182 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -47.239 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: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -362.174715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.174715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.010227 (E_RNA) where: Base-Base interactions energy: -269.421 where: short stacking energy: -100.332 Base-Backbone interact. energy: 0.943 local terms energy: -105.532197 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 11.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -429.124994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.124994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.801830 (E_RNA) where: Base-Base interactions energy: -319.509 where: short stacking energy: -116.527 Base-Backbone interact. energy: -0.582 local terms energy: -118.710873 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -541.801711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.801711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.943848 (E_RNA) where: Base-Base interactions energy: -399.911 where: short stacking energy: -145.690 Base-Backbone interact. energy: -0.003 local terms energy: -142.029736 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -516.358079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.358079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.863208 (E_RNA) where: Base-Base interactions energy: -374.125 where: short stacking energy: -138.489 Base-Backbone interact. energy: -0.193 local terms energy: -144.544512 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -525.075524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.075524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.905721 (E_RNA) where: Base-Base interactions energy: -374.302 where: short stacking energy: -141.087 Base-Backbone interact. energy: -0.046 local terms energy: -152.557191 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -445.144869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.144869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.837431 (E_RNA) where: Base-Base interactions energy: -319.971 where: short stacking energy: -117.882 Base-Backbone interact. energy: 0.509 local terms energy: -134.375831 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -520.083816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.083816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.278382 (E_RNA) where: Base-Base interactions energy: -385.256 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.056 local terms energy: -142.551889 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -439.186052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.186052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.626428 (E_RNA) where: Base-Base interactions energy: -321.169 where: short stacking energy: -119.563 Base-Backbone interact. energy: -0.216 local terms energy: -127.172812 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -556.004395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.004395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.591879 (E_RNA) where: Base-Base interactions energy: -412.504 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.037 local terms energy: -144.051393 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -393.925718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.925718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.975010 (E_RNA) where: Base-Base interactions energy: -291.370 where: short stacking energy: -109.032 Base-Backbone interact. energy: 0.976 local terms energy: -116.119152 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 12.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -434.775404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.775404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.442088 (E_RNA) where: Base-Base interactions energy: -311.707 where: short stacking energy: -116.496 Base-Backbone interact. energy: -0.094 local terms energy: -128.640944 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -380.088776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.088776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.725518 (E_RNA) where: Base-Base interactions energy: -284.358 where: short stacking energy: -102.390 Base-Backbone interact. energy: -0.177 local terms energy: -104.190563 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 8.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -552.424661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.424661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.868806 (E_RNA) where: Base-Base interactions energy: -402.537 where: short stacking energy: -150.453 Base-Backbone interact. energy: -0.514 local terms energy: -149.818311 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -41.294 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: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -530.780501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.780501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.291997 (E_RNA) where: Base-Base interactions energy: -386.692 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.105 local terms energy: -145.495413 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -509.693079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.693079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.025158 (E_RNA) where: Base-Base interactions energy: -377.477 where: short stacking energy: -137.882 Base-Backbone interact. energy: -0.909 local terms energy: -133.639596 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -38.023 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: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -525.241980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.241980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.392345 (E_RNA) where: Base-Base interactions energy: -385.320 where: short stacking energy: -146.333 Base-Backbone interact. energy: -0.025 local terms energy: -149.256999 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -454.601129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.601129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.711204 (E_RNA) where: Base-Base interactions energy: -329.717 where: short stacking energy: -131.722 Base-Backbone interact. energy: 1.430 local terms energy: -133.424554 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 7.110 (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: 13 Temperature: 1.150000 Total energy: -565.944556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.944556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.860215 (E_RNA) where: Base-Base interactions energy: -409.151 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.001 local terms energy: -157.708782 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -431.879398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.879398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.456166 (E_RNA) where: Base-Base interactions energy: -312.640 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.158 local terms energy: -129.762538 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 10.577 (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: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -458.945320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.945320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.039150 (E_RNA) where: Base-Base interactions energy: -341.983 where: short stacking energy: -117.057 Base-Backbone interact. energy: -0.138 local terms energy: -118.917589 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -426.345351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.345351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.446258 (E_RNA) where: Base-Base interactions energy: -321.579 where: short stacking energy: -119.084 Base-Backbone interact. energy: -0.328 local terms energy: -112.245043 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -390.883723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.883723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.788589 (E_RNA) where: Base-Base interactions energy: -291.859 where: short stacking energy: -116.230 Base-Backbone interact. energy: 1.149 local terms energy: -119.078788 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -25.112 Dist. restrs. and SS energy: 18.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -543.275379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.275379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.165251 (E_RNA) where: Base-Base interactions energy: -391.469 where: short stacking energy: -149.064 Base-Backbone interact. energy: -0.002 local terms energy: -152.694067 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -568.097107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.097107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.499449 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -152.876 Base-Backbone interact. energy: -0.005 local terms energy: -154.289769 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -529.924886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.924886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.516999 (E_RNA) where: Base-Base interactions energy: -387.263 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.005 local terms energy: -152.300417 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -522.883518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.883518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.387332 (E_RNA) where: Base-Base interactions energy: -396.447 where: short stacking energy: -150.787 Base-Backbone interact. energy: 1.500 local terms energy: -130.440615 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -573.760429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.760429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.169999 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.041 local terms energy: -147.597817 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -414.568037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.568037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.677551 (E_RNA) where: Base-Base interactions energy: -304.963 where: short stacking energy: -111.803 Base-Backbone interact. energy: 5.465 local terms energy: -123.179596 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -445.551764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.551764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.487099 (E_RNA) where: Base-Base interactions energy: -335.839 where: short stacking energy: -131.926 Base-Backbone interact. energy: -0.256 local terms energy: -120.391592 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 10.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -434.097754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.097754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.953751 (E_RNA) where: Base-Base interactions energy: -320.477 where: short stacking energy: -114.243 Base-Backbone interact. energy: -0.197 local terms energy: -119.279595 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 5.856 (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: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -433.998382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.998382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.326234 (E_RNA) where: Base-Base interactions energy: -322.225 where: short stacking energy: -128.502 Base-Backbone interact. energy: -0.077 local terms energy: -125.132386 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 13.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -377.053287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.053287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.540598 (E_RNA) where: Base-Base interactions energy: -277.709 where: short stacking energy: -108.789 Base-Backbone interact. energy: -0.769 local terms energy: -106.062786 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -541.571886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.571886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.968814 (E_RNA) where: Base-Base interactions energy: -381.228 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.043 local terms energy: -164.697209 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -574.305168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.305168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.494788 (E_RNA) where: Base-Base interactions energy: -423.912 where: short stacking energy: -161.849 Base-Backbone interact. energy: 0.748 local terms energy: -151.330939 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -523.737910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.737910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.853686 (E_RNA) where: Base-Base interactions energy: -387.183 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.018 local terms energy: -150.212563 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 11.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -577.249875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.249875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.466234 (E_RNA) where: Base-Base interactions energy: -432.016 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.157 local terms energy: -145.293352 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -47.227 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: 15 Temperature: 1.100000 Total energy: -504.135265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.135265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.868954 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -137.596 Base-Backbone interact. energy: -0.421 local terms energy: -137.847365 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -444.569738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.569738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.938720 (E_RNA) where: Base-Base interactions energy: -326.540 where: short stacking energy: -120.760 Base-Backbone interact. energy: -0.169 local terms energy: -126.229343 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 8.369 (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: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -428.907857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.907857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.421155 (E_RNA) where: Base-Base interactions energy: -313.224 where: short stacking energy: -129.314 Base-Backbone interact. energy: -0.092 local terms energy: -121.105464 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 5.513 (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: 15 Temperature: 1.250000 Total energy: -464.011575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.263990 (E_RNA) where: Base-Base interactions energy: -340.704 where: short stacking energy: -127.503 Base-Backbone interact. energy: -0.292 local terms energy: -129.288749 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -433.456869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.456869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.554350 (E_RNA) where: Base-Base interactions energy: -311.902 where: short stacking energy: -115.143 Base-Backbone interact. energy: -0.157 local terms energy: -133.495511 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 12.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -401.822056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.822056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.595256 (E_RNA) where: Base-Base interactions energy: -300.495 where: short stacking energy: -118.870 Base-Backbone interact. energy: 2.317 local terms energy: -111.417472 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -583.140976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.140976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.285192 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.160 local terms energy: -159.721710 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -536.177694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.177694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.565301 (E_RNA) where: Base-Base interactions energy: -387.730 where: short stacking energy: -150.516 Base-Backbone interact. energy: -0.013 local terms energy: -152.822355 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -590.389907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.389907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.586025 (E_RNA) where: Base-Base interactions energy: -419.740 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.002 local terms energy: -170.843723 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -51.141 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: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -523.791071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.791071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.123985 (E_RNA) where: Base-Base interactions energy: -380.900 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.291 local terms energy: -151.932399 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 9.333 (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: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -529.541610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.541610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.674341 (E_RNA) where: Base-Base interactions energy: -395.514 where: short stacking energy: -144.770 Base-Backbone interact. energy: -0.196 local terms energy: -133.963998 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -45.403 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: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -509.072534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.072534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.831909 (E_RNA) where: Base-Base interactions energy: -362.008 where: short stacking energy: -135.980 Base-Backbone interact. energy: 1.860 local terms energy: -150.683785 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -478.902266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.902266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.030721 (E_RNA) where: Base-Base interactions energy: -356.776 where: short stacking energy: -133.004 Base-Backbone interact. energy: 1.174 local terms energy: -127.429590 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 4.128 (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: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -434.981481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.981481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.655008 (E_RNA) where: Base-Base interactions energy: -314.524 where: short stacking energy: -106.394 Base-Backbone interact. energy: -0.444 local terms energy: -124.687309 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -434.282057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.282057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.647857 (E_RNA) where: Base-Base interactions energy: -319.781 where: short stacking energy: -125.176 Base-Backbone interact. energy: 0.293 local terms energy: -121.160139 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 6.366 (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: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -408.420327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.420327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.659962 (E_RNA) where: Base-Base interactions energy: -300.301 where: short stacking energy: -112.500 Base-Backbone interact. energy: -0.120 local terms energy: -121.239303 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 13.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -585.338127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.338127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.522803 (E_RNA) where: Base-Base interactions energy: -419.088 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.005 local terms energy: -166.429666 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -50.846 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: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -590.792711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.792711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.214759 (E_RNA) where: Base-Base interactions energy: -428.537 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.000 local terms energy: -162.677805 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -532.479612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.479612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.234261 (E_RNA) where: Base-Base interactions energy: -382.304 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.057 local terms energy: -151.873993 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 1.755 (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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -548.166338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.166338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.597867 (E_RNA) where: Base-Base interactions energy: -400.289 where: short stacking energy: -148.690 Base-Backbone interact. energy: -1.821 local terms energy: -146.487658 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -540.729487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.729487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.471352 (E_RNA) where: Base-Base interactions energy: -401.519 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.002 local terms energy: -143.064855 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -502.770907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.770907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.993783 (E_RNA) where: Base-Base interactions energy: -355.826 where: short stacking energy: -141.084 Base-Backbone interact. energy: 0.404 local terms energy: -153.571200 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -495.376923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.376923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.978940 (E_RNA) where: Base-Base interactions energy: -367.122 where: short stacking energy: -139.261 Base-Backbone interact. energy: 2.446 local terms energy: -133.302582 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -40.549 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: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -436.340441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.340441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.576822 (E_RNA) where: Base-Base interactions energy: -320.453 where: short stacking energy: -121.027 Base-Backbone interact. energy: -0.598 local terms energy: -126.526550 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 11.236 (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: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -429.762533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.762533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.024486 (E_RNA) where: Base-Base interactions energy: -305.755 where: short stacking energy: -102.373 Base-Backbone interact. energy: 5.435 local terms energy: -134.704661 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -32.892 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: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -424.197707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.197707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.924014 (E_RNA) where: Base-Base interactions energy: -317.506 where: short stacking energy: -121.099 Base-Backbone interact. energy: 2.183 local terms energy: -121.601630 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 12.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -602.383738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.383738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.543946 (E_RNA) where: Base-Base interactions energy: -436.729 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.593 local terms energy: -165.222405 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -589.389280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.389280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.565835 (E_RNA) where: Base-Base interactions energy: -429.236 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.002 local terms energy: -160.327486 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -570.252470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.252470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.597708 (E_RNA) where: Base-Base interactions energy: -417.996 where: short stacking energy: -156.280 Base-Backbone interact. energy: -1.762 local terms energy: -150.839740 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -515.007952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.007952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.980833 (E_RNA) where: Base-Base interactions energy: -381.800 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.191 local terms energy: -135.989829 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -507.197421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.197421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.605996 (E_RNA) where: Base-Base interactions energy: -378.488 where: short stacking energy: -144.156 Base-Backbone interact. energy: 0.135 local terms energy: -134.252966 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -562.272166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.272166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.509469 (E_RNA) where: Base-Base interactions energy: -415.173 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.001 local terms energy: -148.764721 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -434.726593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.726593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.709973 (E_RNA) where: Base-Base interactions energy: -317.121 where: short stacking energy: -121.390 Base-Backbone interact. energy: -0.604 local terms energy: -123.984551 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 6.983 (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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -500.754384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.754384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.626200 (E_RNA) where: Base-Base interactions energy: -371.761 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.278 local terms energy: -130.586248 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -394.312029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.312029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.906512 (E_RNA) where: Base-Base interactions energy: -278.297 where: short stacking energy: -100.253 Base-Backbone interact. energy: -0.422 local terms energy: -119.186888 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 3.594 (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: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -402.629280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.629280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.198705 (E_RNA) where: Base-Base interactions energy: -302.259 where: short stacking energy: -111.160 Base-Backbone interact. energy: -0.704 local terms energy: -108.235525 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 8.569 (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: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -593.812781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.812781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.040680 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.001 local terms energy: -163.980102 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -51.484 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: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -571.547845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.547845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.712186 (E_RNA) where: Base-Base interactions energy: -413.352 where: short stacking energy: -157.954 Base-Backbone interact. energy: -1.455 local terms energy: -156.905954 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -45.605 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: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -586.698247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.698247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.938429 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.021 local terms energy: -164.030204 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -503.861111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.861111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.560604 (E_RNA) where: Base-Base interactions energy: -365.989 where: short stacking energy: -139.092 Base-Backbone interact. energy: -0.124 local terms energy: -144.278835 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -517.374981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.374981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.885135 (E_RNA) where: Base-Base interactions energy: -370.328 where: short stacking energy: -144.417 Base-Backbone interact. energy: 0.135 local terms energy: -151.692361 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 4.510 (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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -556.379605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.379605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.570022 (E_RNA) where: Base-Base interactions energy: -408.004 where: short stacking energy: -150.523 Base-Backbone interact. energy: -0.001 local terms energy: -148.565737 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -457.966965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.966965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.640148 (E_RNA) where: Base-Base interactions energy: -330.945 where: short stacking energy: -112.832 Base-Backbone interact. energy: 1.016 local terms energy: -135.711125 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -488.563198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.563198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.119120 (E_RNA) where: Base-Base interactions energy: -358.975 where: short stacking energy: -133.574 Base-Backbone interact. energy: -1.604 local terms energy: -129.539587 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -38.291 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: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -420.938514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.938514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.091815 (E_RNA) where: Base-Base interactions energy: -317.829 where: short stacking energy: -111.349 Base-Backbone interact. energy: -0.136 local terms energy: -108.126094 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -424.060646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.060646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.555132 (E_RNA) where: Base-Base interactions energy: -333.888 where: short stacking energy: -127.309 Base-Backbone interact. energy: 4.517 local terms energy: -107.183285 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -31.853 Dist. restrs. and SS energy: 12.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -596.070930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.070930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.449387 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.001 local terms energy: -163.539727 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -571.046375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.046375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.403778 (E_RNA) where: Base-Base interactions energy: -415.429 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.337 local terms energy: -155.637690 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -575.677783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.677783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.033382 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.001 local terms energy: -145.453027 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -526.310922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.310922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.492424 (E_RNA) where: Base-Base interactions energy: -388.825 where: short stacking energy: -146.419 Base-Backbone interact. energy: -0.091 local terms energy: -139.314022 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -570.805939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.805939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.903464 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.006 local terms energy: -147.306389 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.098 (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: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -550.112405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.112405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.446798 (E_RNA) where: Base-Base interactions energy: -420.717 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.005 local terms energy: -129.724831 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -483.678525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.678525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.060341 (E_RNA) where: Base-Base interactions energy: -346.562 where: short stacking energy: -123.320 Base-Backbone interact. energy: -0.118 local terms energy: -139.380796 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -414.271009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.271009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.029302 (E_RNA) where: Base-Base interactions energy: -306.312 where: short stacking energy: -116.535 Base-Backbone interact. energy: -1.226 local terms energy: -119.490914 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 12.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -434.846634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.846634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.190841 (E_RNA) where: Base-Base interactions energy: -326.069 where: short stacking energy: -125.936 Base-Backbone interact. energy: -0.491 local terms energy: -118.630669 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 10.344 (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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -406.800157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.800157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.655288 (E_RNA) where: Base-Base interactions energy: -304.946 where: short stacking energy: -106.309 Base-Backbone interact. energy: -0.360 local terms energy: -104.349250 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -605.166448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.166448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.481063 (E_RNA) where: Base-Base interactions energy: -437.800 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.041 local terms energy: -167.639449 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -589.645616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.645616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.831225 (E_RNA) where: Base-Base interactions energy: -422.154 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.021 local terms energy: -167.993931 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.186 (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: 21 Temperature: 1.000000 Total energy: -566.010263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.010263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.225204 (E_RNA) where: Base-Base interactions energy: -405.717 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.417 local terms energy: -160.090900 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -46.561 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: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -575.617447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.617447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.801849 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.123 local terms energy: -154.013985 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -515.743136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.743136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.928808 (E_RNA) where: Base-Base interactions energy: -381.177 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.214 local terms energy: -135.537540 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -556.016428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.016428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.579784 (E_RNA) where: Base-Base interactions energy: -407.779 where: short stacking energy: -155.272 Base-Backbone interact. energy: -0.157 local terms energy: -149.643042 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -500.653586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.653586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.319832 (E_RNA) where: Base-Base interactions energy: -371.956 where: short stacking energy: -133.849 Base-Backbone interact. energy: 1.552 local terms energy: -130.915624 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -33.696 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: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -441.270822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.270822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.153426 (E_RNA) where: Base-Base interactions energy: -331.744 where: short stacking energy: -127.158 Base-Backbone interact. energy: -2.007 local terms energy: -120.402547 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 12.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -413.559986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.559986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.293876 (E_RNA) where: Base-Base interactions energy: -309.660 where: short stacking energy: -110.489 Base-Backbone interact. energy: -0.776 local terms energy: -108.858474 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -395.817441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.817441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.793652 (E_RNA) where: Base-Base interactions energy: -286.657 where: short stacking energy: -105.936 Base-Backbone interact. energy: -1.058 local terms energy: -116.078483 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 7.976 (S_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: 22 Temperature: 0.900000 Total energy: -602.674608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.674608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.712880 (E_RNA) where: Base-Base interactions energy: -432.689 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.005 local terms energy: -170.018830 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -52.314 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: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -583.235252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.235252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.363709 (E_RNA) where: Base-Base interactions energy: -417.236 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.032 local terms energy: -166.095695 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -51.879 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: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -574.809726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.809726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.914640 (E_RNA) where: Base-Base interactions energy: -418.966 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.733 local terms energy: -155.410563 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -566.310902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.310902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.723559 (E_RNA) where: Base-Base interactions energy: -409.245 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.194 local terms energy: -157.284559 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -47.071 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: 22 Temperature: 1.100000 Total energy: -557.801186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.801186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.997456 (E_RNA) where: Base-Base interactions energy: -403.652 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.002 local terms energy: -154.343566 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -49.081 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: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -493.887940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.887940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.398523 (E_RNA) where: Base-Base interactions energy: -363.978 where: short stacking energy: -138.457 Base-Backbone interact. energy: -0.142 local terms energy: -137.317924 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -452.757451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.757451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.360835 (E_RNA) where: Base-Base interactions energy: -326.897 where: short stacking energy: -119.827 Base-Backbone interact. energy: -1.052 local terms energy: -132.411897 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 7.603 (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: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -470.013837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.013837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.590696 (E_RNA) where: Base-Base interactions energy: -361.413 where: short stacking energy: -125.960 Base-Backbone interact. energy: -0.228 local terms energy: -111.949645 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -422.748268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.748268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.797101 (E_RNA) where: Base-Base interactions energy: -325.936 where: short stacking energy: -124.581 Base-Backbone interact. energy: 0.887 local terms energy: -102.748189 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -391.191676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.191676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.948363 (E_RNA) where: Base-Base interactions energy: -292.993 where: short stacking energy: -118.066 Base-Backbone interact. energy: -0.214 local terms energy: -111.741560 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 13.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -599.123581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.123581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.388546 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.000 local terms energy: -170.250480 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -584.791053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.791053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.816779 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.084 local terms energy: -158.106635 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -562.328537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.328537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.650053 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -148.548 Base-Backbone interact. energy: -1.289 local terms energy: -156.012476 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -571.704159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.704159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.865948 (E_RNA) where: Base-Base interactions energy: -411.039 where: short stacking energy: -154.202 Base-Backbone interact. energy: -0.001 local terms energy: -161.261266 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -578.671446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.671446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.084540 (E_RNA) where: Base-Base interactions energy: -422.951 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.001 local terms energy: -156.132658 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -49.298 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: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -491.850309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.850309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.781584 (E_RNA) where: Base-Base interactions energy: -367.730 where: short stacking energy: -134.439 Base-Backbone interact. energy: -0.108 local terms energy: -128.943844 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -477.159787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.159787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.258231 (E_RNA) where: Base-Base interactions energy: -345.539 where: short stacking energy: -132.345 Base-Backbone interact. energy: 0.410 local terms energy: -142.129269 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 10.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -473.074026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.074026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.684504 (E_RNA) where: Base-Base interactions energy: -349.157 where: short stacking energy: -130.643 Base-Backbone interact. energy: -2.044 local terms energy: -126.483861 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 4.610 (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: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -402.150549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.150549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.105691 (E_RNA) where: Base-Base interactions energy: -294.170 where: short stacking energy: -110.027 Base-Backbone interact. energy: -0.267 local terms energy: -116.668948 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 8.955 (S_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: -402.142442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.142442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.093691 (E_RNA) where: Base-Base interactions energy: -293.246 where: short stacking energy: -104.189 Base-Backbone interact. energy: -1.219 local terms energy: -115.629099 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 7.951 (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: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -590.593518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.593518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.855015 (E_RNA) where: Base-Base interactions energy: -430.002 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.008 local terms energy: -160.844884 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.272 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: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -589.620560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.620560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.675578 (E_RNA) where: Base-Base interactions energy: -429.350 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.001 local terms energy: -160.324201 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -576.112952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.112952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.229015 (E_RNA) where: Base-Base interactions energy: -425.928 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.003 local terms energy: -150.298071 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -48.600 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -557.721922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.721922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.564726 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -148.356 Base-Backbone interact. energy: 0.123 local terms energy: -152.920845 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -581.276790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.276790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.665567 (E_RNA) where: Base-Base interactions energy: -427.932 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.001 local terms energy: -153.732655 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.615 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: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -503.680754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.680754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.497386 (E_RNA) where: Base-Base interactions energy: -372.589 where: short stacking energy: -145.104 Base-Backbone interact. energy: -0.587 local terms energy: -138.674062 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 7.817 (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: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -481.992383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.992383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.859620 (E_RNA) where: Base-Base interactions energy: -353.322 where: short stacking energy: -125.418 Base-Backbone interact. energy: -0.629 local terms energy: -129.262604 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -469.348000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.348000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.145229 (E_RNA) where: Base-Base interactions energy: -343.483 where: short stacking energy: -127.864 Base-Backbone interact. energy: 0.300 local terms energy: -131.963006 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -437.300771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.300771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.234104 (E_RNA) where: Base-Base interactions energy: -311.944 where: short stacking energy: -122.332 Base-Backbone interact. energy: -0.011 local terms energy: -132.278984 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 6.933 (S_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: 24 Temperature: 1.350000 Total energy: -405.259761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.259761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.692183 (E_RNA) where: Base-Base interactions energy: -296.351 where: short stacking energy: -105.887 Base-Backbone interact. energy: -0.485 local terms energy: -116.855422 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 8.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -596.133532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.133532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.490416 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.011 local terms energy: -172.429300 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -49.043 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: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -586.786530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.786530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.315350 (E_RNA) where: Base-Base interactions energy: -420.677 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.001 local terms energy: -166.636724 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -50.201 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: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -572.285578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.285578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.521651 (E_RNA) where: Base-Base interactions energy: -419.936 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.044 local terms energy: -152.541333 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -46.611 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: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -578.922366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.922366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.197928 (E_RNA) where: Base-Base interactions energy: -418.691 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.001 local terms energy: -160.506331 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -48.981 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: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -554.008345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.008345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.401510 (E_RNA) where: Base-Base interactions energy: -407.536 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.295 local terms energy: -146.570402 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -501.159289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.159289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.280545 (E_RNA) where: Base-Base interactions energy: -371.074 where: short stacking energy: -142.235 Base-Backbone interact. energy: -0.375 local terms energy: -138.831528 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 9.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -489.526564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.526564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.135070 (E_RNA) where: Base-Base interactions energy: -356.473 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.557 local terms energy: -134.105378 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -476.598351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.598351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.468767 (E_RNA) where: Base-Base interactions energy: -355.677 where: short stacking energy: -133.422 Base-Backbone interact. energy: -0.734 local terms energy: -124.057887 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -425.046715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.046715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.398048 (E_RNA) where: Base-Base interactions energy: -314.458 where: short stacking energy: -114.861 Base-Backbone interact. energy: -0.797 local terms energy: -115.143173 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -30.208 Dist. restrs. and SS energy: 5.351 (S_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: 25 Temperature: 1.350000 Total energy: -395.866870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.866870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.587670 (E_RNA) where: Base-Base interactions energy: -283.914 where: short stacking energy: -106.042 Base-Backbone interact. energy: -2.131 local terms energy: -117.542557 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -598.880958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.880958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.158540 (E_RNA) where: Base-Base interactions energy: -434.158 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.001 local terms energy: -164.999601 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -597.348267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.348267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.692556 (E_RNA) where: Base-Base interactions energy: -433.876 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.026 local terms energy: -163.790890 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -50.729 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: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -581.776137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.776137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.000936 (E_RNA) where: Base-Base interactions energy: -429.480 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.002 local terms energy: -152.518388 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -48.815 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: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -573.501987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.501987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.856356 (E_RNA) where: Base-Base interactions energy: -424.860 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.003 local terms energy: -148.993387 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -556.489255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.489255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.844821 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.282 local terms energy: -146.581444 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -488.022374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.022374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.258936 (E_RNA) where: Base-Base interactions energy: -355.470 where: short stacking energy: -131.477 Base-Backbone interact. energy: -0.294 local terms energy: -138.494840 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -492.511780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.511780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.587721 (E_RNA) where: Base-Base interactions energy: -362.615 where: short stacking energy: -128.832 Base-Backbone interact. energy: -0.004 local terms energy: -134.079197 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -478.975675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.975675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.964616 (E_RNA) where: Base-Base interactions energy: -351.258 where: short stacking energy: -127.743 Base-Backbone interact. energy: -0.959 local terms energy: -133.747537 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 6.989 (S_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: -421.869975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.869975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.102837 (E_RNA) where: Base-Base interactions energy: -311.895 where: short stacking energy: -130.046 Base-Backbone interact. energy: 0.678 local terms energy: -124.885574 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 14.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -392.517698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.517698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.763603 (E_RNA) where: Base-Base interactions energy: -293.193 where: short stacking energy: -92.435 Base-Backbone interact. energy: 4.857 local terms energy: -110.427618 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -30.208 Dist. restrs. and SS energy: 6.246 (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: 27 Temperature: 0.900000 Total energy: -599.078679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.078679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.142062 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -170.128 Base-Backbone interact. energy: -0.001 local terms energy: -162.938388 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -590.506184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.506184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691496 (E_RNA) where: Base-Base interactions energy: -432.107 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.001 local terms energy: -158.582746 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -586.390755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.390755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.733503 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.004 local terms energy: -161.409922 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -49.701 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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -568.017049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.017049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.277996 (E_RNA) where: Base-Base interactions energy: -410.708 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.215 local terms energy: -157.354401 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -45.624 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: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -569.599301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.599301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.050852 (E_RNA) where: Base-Base interactions energy: -421.947 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.001 local terms energy: -148.102983 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -499.627362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.627362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.697180 (E_RNA) where: Base-Base interactions energy: -375.641 where: short stacking energy: -134.582 Base-Backbone interact. energy: -0.135 local terms energy: -124.921103 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -490.195737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.195737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.272981 (E_RNA) where: Base-Base interactions energy: -370.062 where: short stacking energy: -137.215 Base-Backbone interact. energy: -0.245 local terms energy: -121.966390 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -468.969451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.969451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.485179 (E_RNA) where: Base-Base interactions energy: -346.248 where: short stacking energy: -123.464 Base-Backbone interact. energy: -1.168 local terms energy: -126.069075 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -432.007845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.007845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.078282 (E_RNA) where: Base-Base interactions energy: -321.414 where: short stacking energy: -130.712 Base-Backbone interact. energy: -1.302 local terms energy: -126.362762 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 17.070 (S_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: 27 Temperature: 1.350000 Total energy: -383.345511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.345511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.912844 (E_RNA) where: Base-Base interactions energy: -290.374 where: short stacking energy: -102.448 Base-Backbone interact. energy: 1.330 local terms energy: -105.868895 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 11.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -600.505751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.505751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.660709 (E_RNA) where: Base-Base interactions energy: -431.016 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.002 local terms energy: -169.643246 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -52.945 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -595.829788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.829788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.163214 (E_RNA) where: Base-Base interactions energy: -436.207 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.003 local terms energy: -160.290362 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -583.403148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.403148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714339 (E_RNA) where: Base-Base interactions energy: -424.127 where: short stacking energy: -162.606 Base-Backbone interact. energy: 0.870 local terms energy: -161.699033 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.311 (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: 28 Temperature: 1.050000 Total energy: -569.898969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.898969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.234236 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.183 local terms energy: -153.947593 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -511.721736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.721736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.278266 (E_RNA) where: Base-Base interactions energy: -371.389 where: short stacking energy: -140.815 Base-Backbone interact. energy: -0.017 local terms energy: -142.872383 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -570.795410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.795410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.125140 (E_RNA) where: Base-Base interactions energy: -419.894 where: short stacking energy: -161.795 Base-Backbone interact. energy: -0.000 local terms energy: -151.230424 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -48.198 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: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -496.202128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.202128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.584932 (E_RNA) where: Base-Base interactions energy: -363.392 where: short stacking energy: -134.875 Base-Backbone interact. energy: -0.031 local terms energy: -136.162608 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -475.991922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.991922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.434797 (E_RNA) where: Base-Base interactions energy: -356.108 where: short stacking energy: -140.031 Base-Backbone interact. energy: -0.290 local terms energy: -124.036657 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -406.512788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.512788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.985107 (E_RNA) where: Base-Base interactions energy: -300.293 where: short stacking energy: -114.721 Base-Backbone interact. energy: -0.657 local terms energy: -116.035439 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 10.472 (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: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -404.451381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.451381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.123678 (E_RNA) where: Base-Base interactions energy: -294.168 where: short stacking energy: -116.117 Base-Backbone interact. energy: -0.607 local terms energy: -123.348470 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 13.672 (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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -592.217106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.217106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.530496 (E_RNA) where: Base-Base interactions energy: -428.596 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.001 local terms energy: -163.934179 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.425 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: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -587.789974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.789974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.973276 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.123 local terms energy: -152.359138 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -49.127 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: 29 Temperature: 1.000000 Total energy: -594.307197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.307197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.576987 (E_RNA) where: Base-Base interactions energy: -436.013 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.001 local terms energy: -158.563052 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -52.473 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: 29 Temperature: 1.050000 Total energy: -568.620004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.620004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.908401 (E_RNA) where: Base-Base interactions energy: -412.643 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.051 local terms energy: -156.214544 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -46.306 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: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -523.305372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.305372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.846583 (E_RNA) where: Base-Base interactions energy: -385.551 where: short stacking energy: -140.338 Base-Backbone interact. energy: 0.008 local terms energy: -138.303912 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -551.812714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.812714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.230285 (E_RNA) where: Base-Base interactions energy: -398.890 where: short stacking energy: -153.954 Base-Backbone interact. energy: -0.003 local terms energy: -153.337803 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -488.875936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.875936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.932916 (E_RNA) where: Base-Base interactions energy: -358.093 where: short stacking energy: -131.280 Base-Backbone interact. energy: 0.822 local terms energy: -138.662461 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -486.281676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.281676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.199855 (E_RNA) where: Base-Base interactions energy: -360.274 where: short stacking energy: -137.467 Base-Backbone interact. energy: -0.737 local terms energy: -134.188277 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -401.579054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.579054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.924429 (E_RNA) where: Base-Base interactions energy: -289.532 where: short stacking energy: -103.277 Base-Backbone interact. energy: 1.739 local terms energy: -121.132331 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -407.442990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.442990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.280677 (E_RNA) where: Base-Base interactions energy: -291.184 where: short stacking energy: -111.697 Base-Backbone interact. energy: -0.708 local terms energy: -132.388006 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 16.838 (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: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -599.363563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.363563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.661932 (E_RNA) where: Base-Base interactions energy: -434.147 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.041 local terms energy: -165.473549 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -49.264 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: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -590.558772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.558772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.789401 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.000 local terms energy: -162.874083 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -593.018640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.018640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.290105 (E_RNA) where: Base-Base interactions energy: -431.382 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.001 local terms energy: -161.907509 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -571.994258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.994258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.130970 (E_RNA) where: Base-Base interactions energy: -417.766 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.004 local terms energy: -154.361672 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -576.885103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.885103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.000253 (E_RNA) where: Base-Base interactions energy: -420.887 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.001 local terms energy: -156.112830 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -499.633313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.633313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.965680 (E_RNA) where: Base-Base interactions energy: -354.437 where: short stacking energy: -127.136 Base-Backbone interact. energy: 0.701 local terms energy: -147.229558 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -483.762361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.762361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.103547 (E_RNA) where: Base-Base interactions energy: -356.663 where: short stacking energy: -138.428 Base-Backbone interact. energy: -0.381 local terms energy: -135.059776 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -489.235146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.235146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.713488 (E_RNA) where: Base-Base interactions energy: -372.518 where: short stacking energy: -135.562 Base-Backbone interact. energy: -0.626 local terms energy: -120.569581 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -445.102162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.102162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.559202 (E_RNA) where: Base-Base interactions energy: -337.029 where: short stacking energy: -131.000 Base-Backbone interact. energy: -0.544 local terms energy: -120.139358 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 12.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -370.986082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.986082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.824808 (E_RNA) where: Base-Base interactions energy: -275.823 where: short stacking energy: -92.797 Base-Backbone interact. energy: -0.899 local terms energy: -108.102238 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 13.839 (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: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -595.796280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.796280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.527824 (E_RNA) where: Base-Base interactions energy: -424.453 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.005 local terms energy: -172.069851 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -52.417 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: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -594.764902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.764902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.842072 (E_RNA) where: Base-Base interactions energy: -429.547 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.002 local terms energy: -165.293437 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -51.390 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: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -590.413450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.413450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.746541 (E_RNA) where: Base-Base interactions energy: -431.258 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.002 local terms energy: -159.486632 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -51.630 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: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -565.796657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.796657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.954236 (E_RNA) where: Base-Base interactions energy: -413.238 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.003 local terms energy: -152.712851 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -555.476699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.476699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.911508 (E_RNA) where: Base-Base interactions energy: -409.157 where: short stacking energy: -149.618 Base-Backbone interact. energy: -0.012 local terms energy: -146.741937 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -44.015 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: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -506.854607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.854607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.128633 (E_RNA) where: Base-Base interactions energy: -368.874 where: short stacking energy: -127.642 Base-Backbone interact. energy: -0.192 local terms energy: -139.832647 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -472.200187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.200187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.023174 (E_RNA) where: Base-Base interactions energy: -350.229 where: short stacking energy: -136.425 Base-Backbone interact. energy: -0.493 local terms energy: -129.697842 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -467.286837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.286837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.771692 (E_RNA) where: Base-Base interactions energy: -343.183 where: short stacking energy: -133.902 Base-Backbone interact. energy: -0.052 local terms energy: -127.536465 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -425.489139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.489139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.974474 (E_RNA) where: Base-Base interactions energy: -315.213 where: short stacking energy: -126.935 Base-Backbone interact. energy: -1.346 local terms energy: -123.415164 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 14.485 (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: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -414.916467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.916467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.651792 (E_RNA) where: Base-Base interactions energy: -314.561 where: short stacking energy: -110.477 Base-Backbone interact. energy: -0.204 local terms energy: -111.886444 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 11.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -602.122283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.122283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.243880 (E_RNA) where: Base-Base interactions energy: -432.667 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.001 local terms energy: -169.575556 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -595.087528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.087528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.140141 (E_RNA) where: Base-Base interactions energy: -428.741 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.004 local terms energy: -166.395416 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.016 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: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -577.989880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.989880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.257395 (E_RNA) where: Base-Base interactions energy: -424.679 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.003 local terms energy: -153.575810 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -581.970493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.970493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.075262 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.007 local terms energy: -159.250111 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -558.664728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.664728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151840 (E_RNA) where: Base-Base interactions energy: -412.486 where: short stacking energy: -158.847 Base-Backbone interact. energy: -0.060 local terms energy: -146.606439 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -495.259116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.259116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.886671 (E_RNA) where: Base-Base interactions energy: -358.467 where: short stacking energy: -133.687 Base-Backbone interact. energy: -0.327 local terms energy: -139.092485 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -492.279592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.279592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.877678 (E_RNA) where: Base-Base interactions energy: -354.678 where: short stacking energy: -134.738 Base-Backbone interact. energy: -0.390 local terms energy: -141.809929 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -455.515053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.515053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.041711 (E_RNA) where: Base-Base interactions energy: -347.390 where: short stacking energy: -130.858 Base-Backbone interact. energy: -0.227 local terms energy: -113.424353 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -38.886 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: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -460.060572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.060572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.929669 (E_RNA) where: Base-Base interactions energy: -343.522 where: short stacking energy: -129.142 Base-Backbone interact. energy: 5.666 local terms energy: -131.072899 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 8.869 (S_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: 32 Temperature: 1.350000 Total energy: -407.297435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.297435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.201596 (E_RNA) where: Base-Base interactions energy: -304.756 where: short stacking energy: -123.399 Base-Backbone interact. energy: -0.795 local terms energy: -113.745433 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 11.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -594.064667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.064667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.190600 (E_RNA) where: Base-Base interactions energy: -429.147 where: short stacking energy: -169.582 Base-Backbone interact. energy: -0.074 local terms energy: -164.969753 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -587.609303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.609303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.718758 (E_RNA) where: Base-Base interactions energy: -430.774 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.001 local terms energy: -156.943791 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -50.560 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: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -583.824048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.824048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263320 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.001 local terms energy: -154.309978 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -51.192 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: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -577.877432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.877432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.977702 (E_RNA) where: Base-Base interactions energy: -423.577 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.000 local terms energy: -154.572566 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -568.475386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.475386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.621852 (E_RNA) where: Base-Base interactions energy: -416.386 where: short stacking energy: -155.486 Base-Backbone interact. energy: -0.287 local terms energy: -152.413339 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -500.000808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.000808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.369588 (E_RNA) where: Base-Base interactions energy: -376.861 where: short stacking energy: -145.920 Base-Backbone interact. energy: 1.238 local terms energy: -126.765062 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -483.880742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.880742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.329241 (E_RNA) where: Base-Base interactions energy: -351.230 where: short stacking energy: -129.867 Base-Backbone interact. energy: -0.387 local terms energy: -133.712709 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -443.667362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.667362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.191471 (E_RNA) where: Base-Base interactions energy: -326.703 where: short stacking energy: -120.157 Base-Backbone interact. energy: -0.217 local terms energy: -126.599200 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -438.599296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.599296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.365347 (E_RNA) where: Base-Base interactions energy: -330.036 where: short stacking energy: -124.669 Base-Backbone interact. energy: -0.306 local terms energy: -115.023296 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -420.119608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.119608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.438566 (E_RNA) where: Base-Base interactions energy: -303.588 where: short stacking energy: -116.127 Base-Backbone interact. energy: -0.663 local terms energy: -135.188037 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 19.319 (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: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -596.770494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.770494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.012353 (E_RNA) where: Base-Base interactions energy: -432.019 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.008 local terms energy: -164.984795 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -53.607 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: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -597.111996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.111996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.291176 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.001 local terms energy: -169.095751 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -582.444143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.444143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.120229 (E_RNA) where: Base-Base interactions energy: -424.151 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.000 local terms energy: -158.968576 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -571.887342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.085084 (E_RNA) where: Base-Base interactions energy: -421.092 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.011 local terms energy: -150.981981 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -570.373704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.373704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.519806 (E_RNA) where: Base-Base interactions energy: -411.819 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.076 local terms energy: -158.624924 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -46.383 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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -506.528403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.528403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.966407 (E_RNA) where: Base-Base interactions energy: -369.668 where: short stacking energy: -144.323 Base-Backbone interact. energy: -0.226 local terms energy: -139.384504 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -469.286238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.286238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.841431 (E_RNA) where: Base-Base interactions energy: -345.518 where: short stacking energy: -120.572 Base-Backbone interact. energy: -0.502 local terms energy: -125.821216 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -465.260424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.260424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.840498 (E_RNA) where: Base-Base interactions energy: -340.402 where: short stacking energy: -128.396 Base-Backbone interact. energy: 0.194 local terms energy: -130.809094 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 5.580 (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: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -418.884297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.884297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.185454 (E_RNA) where: Base-Base interactions energy: -329.237 where: short stacking energy: -126.889 Base-Backbone interact. energy: -1.808 local terms energy: -99.139585 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 11.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -455.396137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.396137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.247038 (E_RNA) where: Base-Base interactions energy: -332.164 where: short stacking energy: -124.297 Base-Backbone interact. energy: -0.085 local terms energy: -128.997746 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -602.116330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.116330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.367042 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.001 local terms energy: -174.261656 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -51.144 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: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -594.518148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.518148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.667519 (E_RNA) where: Base-Base interactions energy: -433.728 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.001 local terms energy: -160.938464 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -51.449 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: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -581.966582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.966582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034414 (E_RNA) where: Base-Base interactions energy: -425.011 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.002 local terms energy: -157.112475 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -586.408029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.408029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.525654 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.002 local terms energy: -166.383152 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -581.144353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.144353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.214877 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.015 local terms energy: -158.578626 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -51.438 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: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -511.594220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.594220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.422323 (E_RNA) where: Base-Base interactions energy: -372.209 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.169 local terms energy: -140.044082 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -489.051324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.051324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.026210 (E_RNA) where: Base-Base interactions energy: -362.641 where: short stacking energy: -135.744 Base-Backbone interact. energy: -0.854 local terms energy: -134.531826 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 8.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -447.836788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.836788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.108404 (E_RNA) where: Base-Base interactions energy: -322.961 where: short stacking energy: -120.795 Base-Backbone interact. energy: -0.173 local terms energy: -130.476046 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -410.663834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.663834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.225617 (E_RNA) where: Base-Base interactions energy: -296.862 where: short stacking energy: -109.257 Base-Backbone interact. energy: -0.640 local terms energy: -126.834718 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 13.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -427.745636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.745636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.039255 (E_RNA) where: Base-Base interactions energy: -319.723 where: short stacking energy: -117.843 Base-Backbone interact. energy: -0.297 local terms energy: -112.019031 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -603.992730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.992730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.369128 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.000 local terms energy: -169.548352 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -592.136029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.136029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.420232 (E_RNA) where: Base-Base interactions energy: -425.923 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.042 local terms energy: -166.455265 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.577 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -593.463416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.463416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.621297 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.005 local terms energy: -166.710867 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -571.998630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.998630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.591034 (E_RNA) where: Base-Base interactions energy: -422.550 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.417 local terms energy: -149.623871 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -525.667340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.667340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.004842 (E_RNA) where: Base-Base interactions energy: -380.569 where: short stacking energy: -133.212 Base-Backbone interact. energy: 0.905 local terms energy: -148.287653 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -558.546425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.546425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.142237 (E_RNA) where: Base-Base interactions energy: -400.549 where: short stacking energy: -151.456 Base-Backbone interact. energy: -0.025 local terms energy: -158.568244 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -50.669 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: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -483.588884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.588884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.375964 (E_RNA) where: Base-Base interactions energy: -350.539 where: short stacking energy: -128.410 Base-Backbone interact. energy: -1.106 local terms energy: -134.731058 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -466.863565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.863565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.485044 (E_RNA) where: Base-Base interactions energy: -352.519 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.478 local terms energy: -119.191489 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -448.308193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.308193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.967083 (E_RNA) where: Base-Base interactions energy: -321.611 where: short stacking energy: -117.041 Base-Backbone interact. energy: 2.061 local terms energy: -131.417123 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 2.659 (S_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: 36 Temperature: 1.350000 Total energy: -420.596253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.596253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.953886 (E_RNA) where: Base-Base interactions energy: -326.746 where: short stacking energy: -123.488 Base-Backbone interact. energy: -0.674 local terms energy: -104.034999 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 10.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -603.407785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.407785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.472042 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.000 local terms energy: -169.246663 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -50.742 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: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -590.521623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.521623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.689798 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.002 local terms energy: -165.839982 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -591.730808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.883079 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.001 local terms energy: -166.189687 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -573.172343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.172343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.643851 (E_RNA) where: Base-Base interactions energy: -423.055 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.002 local terms energy: -150.587098 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -513.192058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.192058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.611512 (E_RNA) where: Base-Base interactions energy: -372.733 where: short stacking energy: -140.325 Base-Backbone interact. energy: -0.333 local terms energy: -143.545725 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -564.184722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.184722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481775 (E_RNA) where: Base-Base interactions energy: -411.975 where: short stacking energy: -158.853 Base-Backbone interact. energy: 0.958 local terms energy: -153.464205 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.588 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: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -493.904342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.904342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.888300 (E_RNA) where: Base-Base interactions energy: -370.644 where: short stacking energy: -132.161 Base-Backbone interact. energy: -0.469 local terms energy: -125.775581 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -461.958638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.958638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.402577 (E_RNA) where: Base-Base interactions energy: -337.150 where: short stacking energy: -128.037 Base-Backbone interact. energy: -0.186 local terms energy: -127.066428 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -451.717722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.717722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.275629 (E_RNA) where: Base-Base interactions energy: -337.325 where: short stacking energy: -124.377 Base-Backbone interact. energy: -0.278 local terms energy: -121.415988 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -421.705281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.705281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.950221 (E_RNA) where: Base-Base interactions energy: -323.689 where: short stacking energy: -120.742 Base-Backbone interact. energy: -2.038 local terms energy: -103.223381 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -593.340451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.340451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.358254 (E_RNA) where: Base-Base interactions energy: -430.997 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.050 local terms energy: -162.311520 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.432 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: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -590.991699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.991699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.087020 (E_RNA) where: Base-Base interactions energy: -430.283 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.001 local terms energy: -163.913576 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -582.653600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.653600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.020666 (E_RNA) where: Base-Base interactions energy: -414.047 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.001 local terms energy: -168.972823 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -574.836055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.836055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.295758 (E_RNA) where: Base-Base interactions energy: -423.523 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.001 local terms energy: -151.771173 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -572.030180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.030180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.344009 (E_RNA) where: Base-Base interactions energy: -412.968 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.003 local terms energy: -159.373415 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -512.757827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.757827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.374128 (E_RNA) where: Base-Base interactions energy: -379.278 where: short stacking energy: -140.845 Base-Backbone interact. energy: 0.243 local terms energy: -134.619592 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -477.831658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.831658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.010673 (E_RNA) where: Base-Base interactions energy: -356.443 where: short stacking energy: -131.874 Base-Backbone interact. energy: 1.620 local terms energy: -127.188157 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -470.165351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.165351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.614822 (E_RNA) where: Base-Base interactions energy: -330.435 where: short stacking energy: -124.346 Base-Backbone interact. energy: -1.093 local terms energy: -144.087386 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -39.676 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: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -432.319843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.319843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.543710 (E_RNA) where: Base-Base interactions energy: -323.896 where: short stacking energy: -119.561 Base-Backbone interact. energy: -0.416 local terms energy: -115.537988 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -441.580225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.580225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.784625 (E_RNA) where: Base-Base interactions energy: -333.143 where: short stacking energy: -123.541 Base-Backbone interact. energy: -0.543 local terms energy: -116.098985 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -600.536928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.536928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.644788 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.123 local terms energy: -170.043589 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -52.924 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: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -596.413309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.413309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.672464 (E_RNA) where: Base-Base interactions energy: -426.103 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.001 local terms energy: -170.998011 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -53.417 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -582.155342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.155342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.350802 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.044 local terms energy: -162.544140 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -48.784 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: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -578.935161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.935161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.030179 (E_RNA) where: Base-Base interactions energy: -428.110 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.003 local terms energy: -150.916665 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.394 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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -571.936319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.936319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.036806 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.001 local terms energy: -154.389849 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -51.243 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: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -506.846995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.846995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.678270 (E_RNA) where: Base-Base interactions energy: -375.538 where: short stacking energy: -136.079 Base-Backbone interact. energy: 1.222 local terms energy: -133.361854 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -505.840806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.840806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.664485 (E_RNA) where: Base-Base interactions energy: -356.074 where: short stacking energy: -136.194 Base-Backbone interact. energy: 1.097 local terms energy: -152.686645 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -38.644 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: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -480.206088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.206088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.273845 (E_RNA) where: Base-Base interactions energy: -356.157 where: short stacking energy: -131.290 Base-Backbone interact. energy: -0.829 local terms energy: -126.287487 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -446.305173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.305173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.112401 (E_RNA) where: Base-Base interactions energy: -330.318 where: short stacking energy: -125.987 Base-Backbone interact. energy: 4.871 local terms energy: -129.037145 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -452.284310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.284310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.033200 (E_RNA) where: Base-Base interactions energy: -331.659 where: short stacking energy: -122.811 Base-Backbone interact. energy: -1.192 local terms energy: -125.182696 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -596.416631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.416631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.663562 (E_RNA) where: Base-Base interactions energy: -430.329 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.005 local terms energy: -166.329801 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -596.061884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.061884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.182048 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.001 local terms energy: -170.005770 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -50.425 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: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -592.902210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.902210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.116186 (E_RNA) where: Base-Base interactions energy: -434.502 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.001 local terms energy: -158.991686 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -578.868058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.868058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.229220 (E_RNA) where: Base-Base interactions energy: -426.859 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.002 local terms energy: -152.368117 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -579.453478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.453478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.736631 (E_RNA) where: Base-Base interactions energy: -424.197 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.001 local terms energy: -155.537801 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -487.532972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.532972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.568178 (E_RNA) where: Base-Base interactions energy: -348.088 where: short stacking energy: -124.343 Base-Backbone interact. energy: -0.727 local terms energy: -140.753733 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -494.501925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.501925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.802814 (E_RNA) where: Base-Base interactions energy: -363.055 where: short stacking energy: -138.046 Base-Backbone interact. energy: 0.084 local terms energy: -134.831293 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -40.885 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: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -485.063378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.063378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.052861 (E_RNA) where: Base-Base interactions energy: -348.545 where: short stacking energy: -133.143 Base-Backbone interact. energy: 0.949 local terms energy: -142.691113 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -460.492596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.492596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.611899 (E_RNA) where: Base-Base interactions energy: -332.166 where: short stacking energy: -122.111 Base-Backbone interact. energy: -0.608 local terms energy: -134.838659 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -411.392107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.392107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.569217 (E_RNA) where: Base-Base interactions energy: -319.895 where: short stacking energy: -116.044 Base-Backbone interact. energy: -1.463 local terms energy: -97.211514 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 7.177 (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: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -607.913742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.913742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.205164 (E_RNA) where: Base-Base interactions energy: -436.067 where: short stacking energy: -166.987 Base-Backbone interact. energy: 0.107 local terms energy: -172.244810 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -53.576 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: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -594.519446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.519446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.588637 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.001 local terms energy: -169.905551 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -581.118287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.118287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.264835 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.001 local terms energy: -155.920378 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -570.554718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.554718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.031328 (E_RNA) where: Base-Base interactions energy: -415.727 where: short stacking energy: -152.019 Base-Backbone interact. energy: -0.004 local terms energy: -155.300399 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.798 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: 41 Temperature: 1.100000 Total energy: -566.292496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.292496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.613129 (E_RNA) where: Base-Base interactions energy: -418.397 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.001 local terms energy: -148.214930 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -49.356 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: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -483.871111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.871111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.896947 (E_RNA) where: Base-Base interactions energy: -356.413 where: short stacking energy: -134.281 Base-Backbone interact. energy: -1.034 local terms energy: -130.449291 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -36.434 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -505.539967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.539967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.993978 (E_RNA) where: Base-Base interactions energy: -370.888 where: short stacking energy: -138.535 Base-Backbone interact. energy: -0.323 local terms energy: -134.783170 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -481.968551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.968551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.367515 (E_RNA) where: Base-Base interactions energy: -341.286 where: short stacking energy: -119.854 Base-Backbone interact. energy: -0.338 local terms energy: -144.744028 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -472.729906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.729906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.351624 (E_RNA) where: Base-Base interactions energy: -348.137 where: short stacking energy: -123.836 Base-Backbone interact. energy: -0.382 local terms energy: -126.831950 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -434.082463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.082463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.480561 (E_RNA) where: Base-Base interactions energy: -324.059 where: short stacking energy: -121.747 Base-Backbone interact. energy: -0.045 local terms energy: -118.376504 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 8.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -600.037140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.037140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.052667 (E_RNA) where: Base-Base interactions energy: -440.885 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.001 local terms energy: -159.166548 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: 0.016 (S_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: 42 Temperature: 0.950000 Total energy: -596.124070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.124070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.398738 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.003 local terms energy: -159.889694 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -48.691 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: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -582.543299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.543299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.011379 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.004 local terms energy: -161.843405 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -49.789 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: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -584.710515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.710515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.002593 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -163.319 Base-Backbone interact. energy: -0.000 local terms energy: -156.793268 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -574.411112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.411112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.725955 (E_RNA) where: Base-Base interactions energy: -414.976 where: short stacking energy: -155.033 Base-Backbone interact. energy: -0.000 local terms energy: -159.749551 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -49.090 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: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -483.289267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.289267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.499909 (E_RNA) where: Base-Base interactions energy: -356.456 where: short stacking energy: -126.127 Base-Backbone interact. energy: -0.139 local terms energy: -133.905076 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -495.289636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.289636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.357782 (E_RNA) where: Base-Base interactions energy: -356.396 where: short stacking energy: -132.044 Base-Backbone interact. energy: 0.895 local terms energy: -144.857636 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -475.614355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.614355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.798893 (E_RNA) where: Base-Base interactions energy: -348.016 where: short stacking energy: -122.385 Base-Backbone interact. energy: 2.587 local terms energy: -131.369408 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -36.141 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: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -447.588459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.588459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.153491 (E_RNA) where: Base-Base interactions energy: -336.519 where: short stacking energy: -126.590 Base-Backbone interact. energy: -0.818 local terms energy: -114.816689 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 4.565 (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: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -482.341384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.341384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.564789 (E_RNA) where: Base-Base interactions energy: -350.230 where: short stacking energy: -134.868 Base-Backbone interact. energy: -0.085 local terms energy: -134.250139 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -592.447549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.447549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.627962 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.000 local terms energy: -166.096529 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -51.716 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: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -584.730422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.730422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.814572 (E_RNA) where: Base-Base interactions energy: -429.802 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.002 local terms energy: -155.567571 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -594.541738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.541738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.331482 (E_RNA) where: Base-Base interactions energy: -428.501 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.122 local terms energy: -166.708467 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -579.706853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.706853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.838598 (E_RNA) where: Base-Base interactions energy: -429.412 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.004 local terms energy: -150.423026 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -568.420197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.420197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.563036 (E_RNA) where: Base-Base interactions energy: -409.940 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.001 local terms energy: -158.622459 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -500.665037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.665037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.297255 (E_RNA) where: Base-Base interactions energy: -364.542 where: short stacking energy: -134.035 Base-Backbone interact. energy: -2.034 local terms energy: -135.720976 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -482.399039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.399039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.341859 (E_RNA) where: Base-Base interactions energy: -366.799 where: short stacking energy: -134.525 Base-Backbone interact. energy: -1.745 local terms energy: -116.798078 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 2.943 (S_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: 43 Temperature: 1.250000 Total energy: -511.205802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.205802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.781380 (E_RNA) where: Base-Base interactions energy: -363.575 where: short stacking energy: -129.971 Base-Backbone interact. energy: -1.298 local terms energy: -146.908677 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -476.443290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.443290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.720860 (E_RNA) where: Base-Base interactions energy: -359.928 where: short stacking energy: -130.532 Base-Backbone interact. energy: -0.833 local terms energy: -121.960324 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -469.980261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.980261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.059119 (E_RNA) where: Base-Base interactions energy: -349.439 where: short stacking energy: -128.671 Base-Backbone interact. energy: 0.439 local terms energy: -123.717405 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -594.917113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.917113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.285638 (E_RNA) where: Base-Base interactions energy: -437.710 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.002 local terms energy: -157.573252 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -609.939966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.939966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.014425 (E_RNA) where: Base-Base interactions energy: -441.306 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.000 local terms energy: -168.707984 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.998 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: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -589.224031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.224031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.441335 (E_RNA) where: Base-Base interactions energy: -426.088 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.000 local terms energy: -163.353284 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -571.679228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.679228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.982209 (E_RNA) where: Base-Base interactions energy: -415.250 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.005 local terms energy: -156.727939 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -519.477243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.477243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.088793 (E_RNA) where: Base-Base interactions energy: -375.849 where: short stacking energy: -141.610 Base-Backbone interact. energy: -0.587 local terms energy: -143.652884 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -558.338910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.338910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.775652 (E_RNA) where: Base-Base interactions energy: -407.846 where: short stacking energy: -152.244 Base-Backbone interact. energy: -0.001 local terms energy: -150.929114 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.065 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: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -500.239263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.239263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.748795 (E_RNA) where: Base-Base interactions energy: -366.309 where: short stacking energy: -135.598 Base-Backbone interact. energy: 1.528 local terms energy: -135.967943 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -470.895546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.895546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.688931 (E_RNA) where: Base-Base interactions energy: -351.872 where: short stacking energy: -130.367 Base-Backbone interact. energy: 0.966 local terms energy: -126.611666 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 5.793 (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: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -486.980281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.980281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.588706 (E_RNA) where: Base-Base interactions energy: -363.076 where: short stacking energy: -134.678 Base-Backbone interact. energy: 0.118 local terms energy: -126.479404 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -464.413155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.413155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.254839 (E_RNA) where: Base-Base interactions energy: -350.587 where: short stacking energy: -127.470 Base-Backbone interact. energy: -1.847 local terms energy: -115.820716 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -603.257830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.257830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.465066 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.002 local terms energy: -170.399171 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -49.133 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: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -582.678434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.678434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.938572 (E_RNA) where: Base-Base interactions energy: -424.493 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.043 local terms energy: -158.402268 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.534 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -591.800479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.800479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.930977 (E_RNA) where: Base-Base interactions energy: -434.714 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.001 local terms energy: -157.216087 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -582.146502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.146502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.260073 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.001 local terms energy: -158.354679 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -502.050594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.050594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.844739 (E_RNA) where: Base-Base interactions energy: -367.270 where: short stacking energy: -138.481 Base-Backbone interact. energy: -1.025 local terms energy: -140.549864 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -562.747295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.747295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.128831 (E_RNA) where: Base-Base interactions energy: -413.564 where: short stacking energy: -156.094 Base-Backbone interact. energy: 0.368 local terms energy: -149.932842 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -516.498162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.498162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.162077 (E_RNA) where: Base-Base interactions energy: -385.846 where: short stacking energy: -141.401 Base-Backbone interact. energy: 1.165 local terms energy: -132.480348 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -471.488180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.488180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.144020 (E_RNA) where: Base-Base interactions energy: -356.965 where: short stacking energy: -132.669 Base-Backbone interact. energy: -1.059 local terms energy: -116.927833 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -482.837843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.837843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.797989 (E_RNA) where: Base-Base interactions energy: -350.511 where: short stacking energy: -130.555 Base-Backbone interact. energy: -1.180 local terms energy: -132.106715 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -446.525894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.525894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.742515 (E_RNA) where: Base-Base interactions energy: -329.343 where: short stacking energy: -119.613 Base-Backbone interact. energy: -0.746 local terms energy: -121.653548 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 5.217 (S_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: 46 Temperature: 0.900000 Total energy: -595.896515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.896515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.087492 (E_RNA) where: Base-Base interactions energy: -427.476 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.002 local terms energy: -168.609540 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -581.573548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.573548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.123952 (E_RNA) where: Base-Base interactions energy: -417.482 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.004 local terms energy: -164.773627 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.550 (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: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -575.564802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.564802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.316375 (E_RNA) where: Base-Base interactions energy: -418.389 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.002 local terms energy: -157.925321 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -578.378178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.575576 (E_RNA) where: Base-Base interactions energy: -426.709 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.001 local terms energy: -151.865349 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -49.858 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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -565.230150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.230150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.636079 (E_RNA) where: Base-Base interactions energy: -412.037 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.002 local terms energy: -153.596941 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -510.163185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.163185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.664143 (E_RNA) where: Base-Base interactions energy: -373.530 where: short stacking energy: -133.765 Base-Backbone interact. energy: -0.522 local terms energy: -139.612428 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -505.528200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.528200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.150445 (E_RNA) where: Base-Base interactions energy: -373.174 where: short stacking energy: -134.881 Base-Backbone interact. energy: 1.062 local terms energy: -134.038125 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -456.916160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.916160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.918949 (E_RNA) where: Base-Base interactions energy: -347.881 where: short stacking energy: -128.929 Base-Backbone interact. energy: 0.653 local terms energy: -121.397044 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 11.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -487.918167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.918167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.465882 (E_RNA) where: Base-Base interactions energy: -358.850 where: short stacking energy: -133.270 Base-Backbone interact. energy: -0.708 local terms energy: -130.793451 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -434.743522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.743522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.051307 (E_RNA) where: Base-Base interactions energy: -324.094 where: short stacking energy: -116.878 Base-Backbone interact. energy: -0.227 local terms energy: -118.730851 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -603.819556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.819556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.319624 (E_RNA) where: Base-Base interactions energy: -438.136 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.001 local terms energy: -166.182985 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.977 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: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -584.311352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.311352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.447383 (E_RNA) where: Base-Base interactions energy: -424.484 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.240 local terms energy: -159.723319 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -50.819 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: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -587.921145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.921145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.221092 (E_RNA) where: Base-Base interactions energy: -429.052 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.008 local terms energy: -159.160954 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.907 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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -576.514192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.514192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.746538 (E_RNA) where: Base-Base interactions energy: -424.752 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.045 local terms energy: -151.949705 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -562.948625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.948625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.248130 (E_RNA) where: Base-Base interactions energy: -407.779 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.003 local terms energy: -155.466716 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -511.243208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.243208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.384598 (E_RNA) where: Base-Base interactions energy: -387.412 where: short stacking energy: -146.423 Base-Backbone interact. energy: 1.945 local terms energy: -126.917237 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -511.479893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.479893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.374027 (E_RNA) where: Base-Base interactions energy: -366.440 where: short stacking energy: -135.981 Base-Backbone interact. energy: 0.590 local terms energy: -149.523606 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -494.199036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.199036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.087069 (E_RNA) where: Base-Base interactions energy: -356.494 where: short stacking energy: -137.028 Base-Backbone interact. energy: 2.505 local terms energy: -142.097542 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -431.796903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.796903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.981056 (E_RNA) where: Base-Base interactions energy: -314.733 where: short stacking energy: -120.779 Base-Backbone interact. energy: 0.444 local terms energy: -123.350378 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -474.810781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.810781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.359873 (E_RNA) where: Base-Base interactions energy: -364.529 where: short stacking energy: -137.105 Base-Backbone interact. energy: -0.694 local terms energy: -111.136528 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -599.444447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.444447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.718964 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.001 local terms energy: -166.430044 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -593.814303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.814303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.996550 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.004 local terms energy: -158.022130 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -49.535 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: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -589.018281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.018281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.390659 (E_RNA) where: Base-Base interactions energy: -428.061 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.001 local terms energy: -161.611265 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -564.419535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.419535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.860955 (E_RNA) where: Base-Base interactions energy: -417.859 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.007 local terms energy: -146.994679 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -559.141278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.141278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.374729 (E_RNA) where: Base-Base interactions energy: -410.942 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.008 local terms energy: -148.424421 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -48.355 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: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -523.051396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.051396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.127680 (E_RNA) where: Base-Base interactions energy: -399.310 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.485 local terms energy: -123.332755 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -44.308 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: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -493.273372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.273372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.960210 (E_RNA) where: Base-Base interactions energy: -355.624 where: short stacking energy: -124.860 Base-Backbone interact. energy: -0.286 local terms energy: -143.050065 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -480.272422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.272422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.074947 (E_RNA) where: Base-Base interactions energy: -361.007 where: short stacking energy: -130.510 Base-Backbone interact. energy: 1.087 local terms energy: -121.154843 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -489.808555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.808555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.497863 (E_RNA) where: Base-Base interactions energy: -371.978 where: short stacking energy: -144.030 Base-Backbone interact. energy: -0.197 local terms energy: -122.322711 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -427.516821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.516821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.895129 (E_RNA) where: Base-Base interactions energy: -321.291 where: short stacking energy: -119.923 Base-Backbone interact. energy: -0.569 local terms energy: -115.035691 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 9.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -598.367557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.367557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.572196 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.075 local terms energy: -167.160974 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -52.813 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: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -589.355823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.355823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467415 (E_RNA) where: Base-Base interactions energy: -425.049 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.020 local terms energy: -164.397974 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -47.721 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: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -581.547844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.547844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.727494 (E_RNA) where: Base-Base interactions energy: -424.291 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.051 local terms energy: -157.385859 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -49.105 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: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -571.038055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.500580 (E_RNA) where: Base-Base interactions energy: -409.179 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.001 local terms energy: -162.320285 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -567.990753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.990753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.390382 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.036 local terms energy: -154.062051 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -506.504106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.504106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.980827 (E_RNA) where: Base-Base interactions energy: -361.602 where: short stacking energy: -135.014 Base-Backbone interact. energy: -0.232 local terms energy: -146.146891 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -532.056788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.056788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.906247 (E_RNA) where: Base-Base interactions energy: -391.919 where: short stacking energy: -148.568 Base-Backbone interact. energy: -1.206 local terms energy: -139.781202 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -45.178 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: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -497.439684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.439684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.113301 (E_RNA) where: Base-Base interactions energy: -375.356 where: short stacking energy: -138.813 Base-Backbone interact. energy: 0.975 local terms energy: -124.731843 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -475.117781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.117781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.294303 (E_RNA) where: Base-Base interactions energy: -355.031 where: short stacking energy: -134.067 Base-Backbone interact. energy: -0.700 local terms energy: -123.563454 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -420.496996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.496996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.555694 (E_RNA) where: Base-Base interactions energy: -325.481 where: short stacking energy: -122.162 Base-Backbone interact. energy: 5.636 local terms energy: -109.711381 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 9.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -593.045010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.045010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.303724 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.003 local terms energy: -163.669006 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -51.480 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: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -593.359265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.359265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.919061 (E_RNA) where: Base-Base interactions energy: -426.440 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.001 local terms energy: -167.478991 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -579.663704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.663704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.000308 (E_RNA) where: Base-Base interactions energy: -420.669 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.001 local terms energy: -159.329635 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.507 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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -571.357652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.357652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.606046 (E_RNA) where: Base-Base interactions energy: -420.663 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.003 local terms energy: -150.940119 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -576.576971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.576971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.907900 (E_RNA) where: Base-Base interactions energy: -415.493 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.001 local terms energy: -161.413518 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -496.329116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.329116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.320168 (E_RNA) where: Base-Base interactions energy: -362.546 where: short stacking energy: -133.662 Base-Backbone interact. energy: -0.138 local terms energy: -135.636077 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -38.030 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: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -539.362979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.362979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.497136 (E_RNA) where: Base-Base interactions energy: -396.901 where: short stacking energy: -145.071 Base-Backbone interact. energy: 1.786 local terms energy: -144.382219 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -44.600 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: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -498.182266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.182266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.922144 (E_RNA) where: Base-Base interactions energy: -367.548 where: short stacking energy: -133.880 Base-Backbone interact. energy: -1.131 local terms energy: -130.242835 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -425.379142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.379142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.925086 (E_RNA) where: Base-Base interactions energy: -319.469 where: short stacking energy: -115.502 Base-Backbone interact. energy: -0.625 local terms energy: -112.831307 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 7.546 (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: 50 Temperature: 1.350000 Total energy: -476.781048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.781048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.340469 (E_RNA) where: Base-Base interactions energy: -356.107 where: short stacking energy: -127.741 Base-Backbone interact. energy: -0.417 local terms energy: -127.816931 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -601.878954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.878954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.934505 (E_RNA) where: Base-Base interactions energy: -435.831 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.008 local terms energy: -166.095346 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -52.528 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: 51 Temperature: 0.950000 Total energy: -593.842614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.842614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032663 (E_RNA) where: Base-Base interactions energy: -423.005 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.003 local terms energy: -171.024624 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -588.614180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.614180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.802878 (E_RNA) where: Base-Base interactions energy: -427.920 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.002 local terms energy: -160.904259 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -571.264709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.264709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.603330 (E_RNA) where: Base-Base interactions energy: -406.414 where: short stacking energy: -156.692 Base-Backbone interact. energy: -0.212 local terms energy: -164.978073 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -49.883 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: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -579.344104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.344104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.395042 (E_RNA) where: Base-Base interactions energy: -424.516 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.000 local terms energy: -154.879136 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -551.259027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.259027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.450738 (E_RNA) where: Base-Base interactions energy: -397.223 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.294 local terms energy: -153.933078 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -45.800 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: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -495.395147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.395147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.883250 (E_RNA) where: Base-Base interactions energy: -362.148 where: short stacking energy: -131.939 Base-Backbone interact. energy: 0.234 local terms energy: -133.968419 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -38.975 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: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -494.597782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.597782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.569131 (E_RNA) where: Base-Base interactions energy: -367.750 where: short stacking energy: -137.999 Base-Backbone interact. energy: 1.677 local terms energy: -129.495751 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -439.695516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.695516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.044603 (E_RNA) where: Base-Base interactions energy: -322.835 where: short stacking energy: -123.315 Base-Backbone interact. energy: -1.912 local terms energy: -124.297727 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 9.349 (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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -496.214640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.214640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.609532 (E_RNA) where: Base-Base interactions energy: -364.987 where: short stacking energy: -132.824 Base-Backbone interact. energy: -1.730 local terms energy: -129.892310 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -591.569902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.569902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.939686 (E_RNA) where: Base-Base interactions energy: -424.040 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.016 local terms energy: -167.882784 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -51.009 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: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -590.846938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.846938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.188279 (E_RNA) where: Base-Base interactions energy: -424.813 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.126 local terms energy: -166.249423 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -52.245 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: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -578.091234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.091234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.146054 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.002 local terms energy: -153.219440 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -583.627737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.627737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.658613 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.003 local terms energy: -163.154415 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -48.570 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: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -567.846000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.846000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.177332 (E_RNA) where: Base-Base interactions energy: -404.207 where: short stacking energy: -153.462 Base-Backbone interact. energy: -0.005 local terms energy: -163.965618 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -48.688 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: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -542.819529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.819529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.021968 (E_RNA) where: Base-Base interactions energy: -394.572 where: short stacking energy: -149.025 Base-Backbone interact. energy: -1.022 local terms energy: -147.428161 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -44.326 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: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -504.753553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.753553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.766949 (E_RNA) where: Base-Base interactions energy: -363.973 where: short stacking energy: -128.634 Base-Backbone interact. energy: 1.739 local terms energy: -146.532509 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -39.651 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: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -508.258913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.258913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.539570 (E_RNA) where: Base-Base interactions energy: -379.110 where: short stacking energy: -138.626 Base-Backbone interact. energy: 0.886 local terms energy: -131.315622 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -484.030305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.030305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.289895 (E_RNA) where: Base-Base interactions energy: -360.432 where: short stacking energy: -128.829 Base-Backbone interact. energy: -0.303 local terms energy: -127.555111 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -428.588051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.588051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.140863 (E_RNA) where: Base-Base interactions energy: -317.584 where: short stacking energy: -119.675 Base-Backbone interact. energy: 2.996 local terms energy: -125.553662 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 11.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -595.416558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.416558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.703186 (E_RNA) where: Base-Base interactions energy: -434.866 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.000 local terms energy: -160.836545 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -592.529685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.529685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.796522 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.000 local terms energy: -164.882448 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -51.170 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: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -580.342893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.342893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801427 (E_RNA) where: Base-Base interactions energy: -421.542 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.002 local terms energy: -159.540211 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -579.789000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.789000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.289148 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.001 local terms energy: -161.532196 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -568.931649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.931649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.345104 (E_RNA) where: Base-Base interactions energy: -416.518 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.281 local terms energy: -152.546394 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.768 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: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -539.115647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.115647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.608951 (E_RNA) where: Base-Base interactions energy: -393.414 where: short stacking energy: -144.170 Base-Backbone interact. energy: -0.257 local terms energy: -145.938261 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -506.384087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.384087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.587594 (E_RNA) where: Base-Base interactions energy: -380.017 where: short stacking energy: -137.706 Base-Backbone interact. energy: 0.214 local terms energy: -126.784284 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -486.796640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.796640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.253557 (E_RNA) where: Base-Base interactions energy: -363.797 where: short stacking energy: -131.535 Base-Backbone interact. energy: 3.910 local terms energy: -134.366687 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 7.457 (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: 53 Temperature: 1.300000 Total energy: -475.751099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.751099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.805980 (E_RNA) where: Base-Base interactions energy: -357.800 where: short stacking energy: -131.514 Base-Backbone interact. energy: -0.113 local terms energy: -118.892818 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -418.379172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.379172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.808589 (E_RNA) where: Base-Base interactions energy: -300.271 where: short stacking energy: -106.691 Base-Backbone interact. energy: -0.575 local terms energy: -124.963028 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -595.158734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.158734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.315249 (E_RNA) where: Base-Base interactions energy: -431.327 where: short stacking energy: -168.095 Base-Backbone interact. energy: -0.000 local terms energy: -163.988087 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -588.923533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.923533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.548167 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.003 local terms energy: -161.383090 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -51.874 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: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -574.844035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.239878 (E_RNA) where: Base-Base interactions energy: -424.430 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.122 local terms energy: -150.687858 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -579.377378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.773004 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -164.124 Base-Backbone interact. energy: -0.027 local terms energy: -160.166506 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -50.518 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: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -572.866551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.866551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.068789 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.002 local terms energy: -150.907383 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -544.336899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.336899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.595617 (E_RNA) where: Base-Base interactions energy: -402.600 where: short stacking energy: -151.230 Base-Backbone interact. energy: 0.545 local terms energy: -142.540352 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -515.203735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.203735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.786264 (E_RNA) where: Base-Base interactions energy: -381.720 where: short stacking energy: -139.108 Base-Backbone interact. energy: -0.865 local terms energy: -133.201706 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -489.840520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.840520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.184065 (E_RNA) where: Base-Base interactions energy: -370.640 where: short stacking energy: -139.608 Base-Backbone interact. energy: -0.367 local terms energy: -120.176771 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -449.229705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.229705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.945473 (E_RNA) where: Base-Base interactions energy: -329.053 where: short stacking energy: -120.670 Base-Backbone interact. energy: -0.726 local terms energy: -125.166008 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -459.063831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.063831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.923605 (E_RNA) where: Base-Base interactions energy: -347.519 where: short stacking energy: -125.300 Base-Backbone interact. energy: -0.043 local terms energy: -117.362337 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -592.169880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306518 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.118 local terms energy: -159.554432 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -49.034 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -580.826905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.826905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.935552 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.001 local terms energy: -155.289307 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -586.916822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.916822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.480913 (E_RNA) where: Base-Base interactions energy: -424.406 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.001 local terms energy: -163.073416 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -578.282919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.282919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.678990 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.002 local terms energy: -164.038528 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -47.306 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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -559.972800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.972800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.365240 (E_RNA) where: Base-Base interactions energy: -407.338 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.005 local terms energy: -153.022729 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -539.388804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.388804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.091503 (E_RNA) where: Base-Base interactions energy: -405.863 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.632 local terms energy: -133.596219 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -514.043559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.043559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.817694 (E_RNA) where: Base-Base interactions energy: -377.103 where: short stacking energy: -136.036 Base-Backbone interact. energy: -0.237 local terms energy: -137.477528 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -480.469830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.469830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.660595 (E_RNA) where: Base-Base interactions energy: -366.507 where: short stacking energy: -142.618 Base-Backbone interact. energy: -0.270 local terms energy: -116.883615 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -441.781774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.781774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.879861 (E_RNA) where: Base-Base interactions energy: -319.756 where: short stacking energy: -118.135 Base-Backbone interact. energy: -0.601 local terms energy: -126.522709 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -494.282809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.282809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.714268 (E_RNA) where: Base-Base interactions energy: -379.636 where: short stacking energy: -138.404 Base-Backbone interact. energy: -0.141 local terms energy: -114.937096 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -36.825 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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -594.068419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.068419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.305959 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.001 local terms energy: -163.806740 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -592.386386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.386386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.509059 (E_RNA) where: Base-Base interactions energy: -425.655 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.000 local terms energy: -167.190164 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -52.391 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -585.898939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.898939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.141804 (E_RNA) where: Base-Base interactions energy: -418.551 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.001 local terms energy: -167.589087 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -51.908 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: 56 Temperature: 1.050000 Total energy: -573.508493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.508493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.737660 (E_RNA) where: Base-Base interactions energy: -425.786 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.001 local terms energy: -147.950421 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.636 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: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -540.614421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.614421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.176177 (E_RNA) where: Base-Base interactions energy: -393.837 where: short stacking energy: -143.215 Base-Backbone interact. energy: -0.272 local terms energy: -147.067562 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -560.550147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.550147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.870340 (E_RNA) where: Base-Base interactions energy: -412.260 where: short stacking energy: -156.974 Base-Backbone interact. energy: 2.759 local terms energy: -151.369731 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -48.262 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: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -516.814931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.814931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.107084 (E_RNA) where: Base-Base interactions energy: -374.783 where: short stacking energy: -136.000 Base-Backbone interact. energy: -0.783 local terms energy: -141.540735 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -42.105 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: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -476.152270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.152270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.979884 (E_RNA) where: Base-Base interactions energy: -356.941 where: short stacking energy: -126.142 Base-Backbone interact. energy: 1.995 local terms energy: -123.033965 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -501.723900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.723900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.879999 (E_RNA) where: Base-Base interactions energy: -377.089 where: short stacking energy: -145.364 Base-Backbone interact. energy: -0.454 local terms energy: -125.336370 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -440.290222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.290222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.264281 (E_RNA) where: Base-Base interactions energy: -336.579 where: short stacking energy: -120.793 Base-Backbone interact. energy: -0.848 local terms energy: -107.162501 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -594.466166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.466166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.798636 (E_RNA) where: Base-Base interactions energy: -424.401 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.001 local terms energy: -170.643362 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -597.396010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.396010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.551624 (E_RNA) where: Base-Base interactions energy: -429.289 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.042 local terms energy: -168.720683 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -587.326935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.326935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.503303 (E_RNA) where: Base-Base interactions energy: -422.827 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.003 local terms energy: -164.673437 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.942 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: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -571.466491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.466491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.537527 (E_RNA) where: Base-Base interactions energy: -425.920 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.001 local terms energy: -145.616331 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -544.136060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.136060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.303233 (E_RNA) where: Base-Base interactions energy: -387.852 where: short stacking energy: -143.146 Base-Backbone interact. energy: -0.415 local terms energy: -156.036463 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -42.535 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: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -569.867247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.867247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.283141 (E_RNA) where: Base-Base interactions energy: -426.092 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.009 local terms energy: -144.181677 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -46.876 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -504.447654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.447654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.572035 (E_RNA) where: Base-Base interactions energy: -364.322 where: short stacking energy: -135.306 Base-Backbone interact. energy: -0.401 local terms energy: -141.848637 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -522.537752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.537752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.198236 (E_RNA) where: Base-Base interactions energy: -378.442 where: short stacking energy: -143.194 Base-Backbone interact. energy: -0.309 local terms energy: -144.447177 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -45.141 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: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -473.714078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.714078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.300753 (E_RNA) where: Base-Base interactions energy: -350.705 where: short stacking energy: -127.302 Base-Backbone interact. energy: 1.361 local terms energy: -125.956450 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -454.289607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.289607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.452613 (E_RNA) where: Base-Base interactions energy: -331.641 where: short stacking energy: -119.285 Base-Backbone interact. energy: -1.197 local terms energy: -128.614740 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 7.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -601.638147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.638147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.001416 (E_RNA) where: Base-Base interactions energy: -436.093 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.003 local terms energy: -166.133550 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -588.093305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.093305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.275314 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.001 local terms energy: -166.192872 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.909 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -587.564416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.564416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.077426 (E_RNA) where: Base-Base interactions energy: -424.743 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.239 local terms energy: -163.095980 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -583.333676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.333676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.699134 (E_RNA) where: Base-Base interactions energy: -424.863 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.001 local terms energy: -158.835040 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -50.166 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -585.002089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.002089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.174975 (E_RNA) where: Base-Base interactions energy: -423.838 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.000 local terms energy: -161.336478 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -527.001815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.001815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.456464 (E_RNA) where: Base-Base interactions energy: -378.217 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.570 local terms energy: -148.669047 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -517.088326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.088326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.722513 (E_RNA) where: Base-Base interactions energy: -382.870 where: short stacking energy: -146.210 Base-Backbone interact. energy: 0.289 local terms energy: -135.141610 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -45.294 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: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -484.382804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.382804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.543938 (E_RNA) where: Base-Base interactions energy: -346.371 where: short stacking energy: -134.784 Base-Backbone interact. energy: 5.071 local terms energy: -145.244016 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -458.823812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.823812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.799636 (E_RNA) where: Base-Base interactions energy: -349.244 where: short stacking energy: -124.765 Base-Backbone interact. energy: 0.409 local terms energy: -110.965139 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -442.074059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.074059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.217538 (E_RNA) where: Base-Base interactions energy: -336.378 where: short stacking energy: -124.831 Base-Backbone interact. energy: -1.036 local terms energy: -110.850625 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -607.937054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.937054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.035953 (E_RNA) where: Base-Base interactions energy: -439.974 where: short stacking energy: -174.205 Base-Backbone interact. energy: -0.001 local terms energy: -168.060730 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -51.431 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: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -593.085668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.085668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.207211 (E_RNA) where: Base-Base interactions energy: -429.754 where: short stacking energy: -165.862 Base-Backbone interact. energy: -0.001 local terms energy: -163.452055 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -593.543610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.543610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.856603 (E_RNA) where: Base-Base interactions energy: -431.346 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.000 local terms energy: -162.510383 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -52.716 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: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -572.113749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.113749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.520239 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.422 local terms energy: -150.574327 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -49.874 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: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -573.390612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.390612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.775270 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.123 local terms energy: -157.710639 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -534.681999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.681999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.989871 (E_RNA) where: Base-Base interactions energy: -402.072 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.272 local terms energy: -132.645778 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -45.903 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: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -524.702165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.702165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.819427 (E_RNA) where: Base-Base interactions energy: -399.600 where: short stacking energy: -145.612 Base-Backbone interact. energy: -0.242 local terms energy: -124.977682 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -43.447 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -483.669014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.669014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.948974 (E_RNA) where: Base-Base interactions energy: -363.838 where: short stacking energy: -128.677 Base-Backbone interact. energy: 3.379 local terms energy: -123.489726 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -484.995913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.995913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.024247 (E_RNA) where: Base-Base interactions energy: -362.387 where: short stacking energy: -131.635 Base-Backbone interact. energy: -0.849 local terms energy: -122.788393 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -433.828656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.828656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.303994 (E_RNA) where: Base-Base interactions energy: -325.531 where: short stacking energy: -121.143 Base-Backbone interact. energy: -0.647 local terms energy: -115.470856 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 7.475 (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: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -593.204208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.204208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.414311 (E_RNA) where: Base-Base interactions energy: -430.071 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.004 local terms energy: -163.339023 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -51.993 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -592.688205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.688205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.818786 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.000 local terms energy: -154.925021 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -48.759 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: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -584.532259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.838295 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.005 local terms energy: -153.504699 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -578.375012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.375012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.538249 (E_RNA) where: Base-Base interactions energy: -418.087 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.001 local terms energy: -160.449949 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -546.748106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.748106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.991161 (E_RNA) where: Base-Base interactions energy: -394.420 where: short stacking energy: -146.292 Base-Backbone interact. energy: -0.642 local terms energy: -151.929203 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -564.176300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.176300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.832203 (E_RNA) where: Base-Base interactions energy: -417.853 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.003 local terms energy: -146.976515 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -504.455806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.455806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.448348 (E_RNA) where: Base-Base interactions energy: -370.863 where: short stacking energy: -133.536 Base-Backbone interact. energy: 1.468 local terms energy: -136.053484 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -39.145 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -532.134479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.134479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.657465 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.289 local terms energy: -140.026166 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -486.256866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.256866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.634025 (E_RNA) where: Base-Base interactions energy: -370.155 where: short stacking energy: -134.690 Base-Backbone interact. energy: -0.425 local terms energy: -116.054440 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -36.992 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: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -451.622136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.622136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.875163 (E_RNA) where: Base-Base interactions energy: -333.262 where: short stacking energy: -132.269 Base-Backbone interact. energy: -0.686 local terms energy: -124.927361 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 7.253 (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: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -598.878959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.878959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.925804 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.001 local terms energy: -162.362675 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -590.155212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.448446 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.000 local terms energy: -162.862939 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -580.072429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.072429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.358955 (E_RNA) where: Base-Base interactions energy: -417.926 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.001 local terms energy: -162.432687 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -554.247379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.247379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.415903 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.306 local terms energy: -149.757491 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -560.422630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.422630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.719547 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -153.734 Base-Backbone interact. energy: 0.471 local terms energy: -142.077136 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -567.603134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.603134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.010602 (E_RNA) where: Base-Base interactions energy: -410.797 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.000 local terms energy: -157.213347 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.682 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: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -502.090194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.090194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.983478 (E_RNA) where: Base-Base interactions energy: -373.039 where: short stacking energy: -131.590 Base-Backbone interact. energy: 3.048 local terms energy: -132.992519 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -36.846 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: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -536.368029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.368029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.025648 (E_RNA) where: Base-Base interactions energy: -394.944 where: short stacking energy: -147.898 Base-Backbone interact. energy: -0.068 local terms energy: -142.013760 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -49.681 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: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -496.547669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.547669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.542843 (E_RNA) where: Base-Base interactions energy: -364.040 where: short stacking energy: -136.744 Base-Backbone interact. energy: 2.608 local terms energy: -136.110505 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -429.186342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.186342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.012540 (E_RNA) where: Base-Base interactions energy: -321.804 where: short stacking energy: -123.059 Base-Backbone interact. energy: -0.628 local terms energy: -115.580683 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 8.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -597.652673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.652673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.847750 (E_RNA) where: Base-Base interactions energy: -433.984 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.002 local terms energy: -164.797641 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -593.978760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.978760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.056229 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.001 local terms energy: -164.401728 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -49.767 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: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -559.760950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.760950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.921499 (E_RNA) where: Base-Base interactions energy: -410.105 where: short stacking energy: -150.653 Base-Backbone interact. energy: -0.136 local terms energy: -149.680709 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -573.329607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.329607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.558066 (E_RNA) where: Base-Base interactions energy: -422.592 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.007 local terms energy: -150.959636 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -566.297471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.297471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.782818 (E_RNA) where: Base-Base interactions energy: -414.924 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.001 local terms energy: -151.858005 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -569.539612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.539612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.058904 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.043 local terms energy: -156.628364 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -50.243 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: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -555.467305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.467305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.816999 (E_RNA) where: Base-Base interactions energy: -412.206 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.009 local terms energy: -143.601733 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -50.054 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: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -508.242888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.242888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.459498 (E_RNA) where: Base-Base interactions energy: -373.801 where: short stacking energy: -133.665 Base-Backbone interact. energy: -0.604 local terms energy: -134.055225 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -450.382655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.382655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.679862 (E_RNA) where: Base-Base interactions energy: -328.960 where: short stacking energy: -120.563 Base-Backbone interact. energy: 0.090 local terms energy: -127.810197 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -476.215318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.215318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.375446 (E_RNA) where: Base-Base interactions energy: -352.671 where: short stacking energy: -128.353 Base-Backbone interact. energy: -2.346 local terms energy: -128.358128 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 7.160 (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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -597.445176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.445176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.526319 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.001 local terms energy: -164.806980 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -593.816660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.816660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.189891 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.001 local terms energy: -159.749649 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -562.385775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.385775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.837860 (E_RNA) where: Base-Base interactions energy: -408.531 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.014 local terms energy: -154.292483 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -576.615243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.615243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.797956 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.576 local terms energy: -157.322127 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -560.706840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.706840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.284955 (E_RNA) where: Base-Base interactions energy: -409.151 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.002 local terms energy: -152.132273 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -46.963 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: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -554.158378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.158378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.402234 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.001 local terms energy: -146.227160 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -563.337522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.337522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.214793 (E_RNA) where: Base-Base interactions energy: -412.267 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.214 local terms energy: -151.733484 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -463.181899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.181899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.744224 (E_RNA) where: Base-Base interactions energy: -342.558 where: short stacking energy: -134.370 Base-Backbone interact. energy: 1.966 local terms energy: -127.829011 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -495.264611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.264611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.849583 (E_RNA) where: Base-Base interactions energy: -371.991 where: short stacking energy: -137.524 Base-Backbone interact. energy: 5.797 local terms energy: -130.574339 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -478.707411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.707411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.788949 (E_RNA) where: Base-Base interactions energy: -358.665 where: short stacking energy: -130.379 Base-Backbone interact. energy: 1.157 local terms energy: -124.280499 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -601.897893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.897893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.156679 (E_RNA) where: Base-Base interactions energy: -439.196 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.002 local terms energy: -162.958496 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -51.505 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -588.373511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.373511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.412516 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.001 local terms energy: -165.817684 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -578.394639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.394639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.812497 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.003 local terms energy: -163.879487 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -555.693234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.693234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.917249 (E_RNA) where: Base-Base interactions energy: -403.315 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.161 local terms energy: -152.441443 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -561.818674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.818674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178730 (E_RNA) where: Base-Base interactions energy: -407.538 where: short stacking energy: -148.478 Base-Backbone interact. energy: -0.005 local terms energy: -154.634796 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -555.047691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.047691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.329915 (E_RNA) where: Base-Base interactions energy: -407.779 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.004 local terms energy: -147.546091 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -49.372 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: 64 Temperature: 1.200000 Total energy: -552.980496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.980496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.046003 (E_RNA) where: Base-Base interactions energy: -412.862 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.003 local terms energy: -140.181483 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -49.669 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: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -424.090644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.090644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.818020 (E_RNA) where: Base-Base interactions energy: -322.002 where: short stacking energy: -124.487 Base-Backbone interact. energy: -0.882 local terms energy: -108.060983 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 6.727 (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: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -497.741801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.741801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.062418 (E_RNA) where: Base-Base interactions energy: -363.687 where: short stacking energy: -130.828 Base-Backbone interact. energy: -0.400 local terms energy: -134.987079 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -488.992217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.992217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.474921 (E_RNA) where: Base-Base interactions energy: -368.500 where: short stacking energy: -129.431 Base-Backbone interact. energy: 0.558 local terms energy: -121.532662 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -599.847850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.847850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.284877 (E_RNA) where: Base-Base interactions energy: -431.462 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.000 local terms energy: -168.822553 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -51.602 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: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -586.697584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.697584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.782920 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.004 local terms energy: -160.588337 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.228 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: 65 Temperature: 1.000000 Total energy: -581.605893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.605893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.715906 (E_RNA) where: Base-Base interactions energy: -420.427 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.003 local terms energy: -162.201190 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -589.001822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.001822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.585435 (E_RNA) where: Base-Base interactions energy: -421.248 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.001 local terms energy: -168.336842 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -543.362068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.362068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.713060 (E_RNA) where: Base-Base interactions energy: -403.223 where: short stacking energy: -151.159 Base-Backbone interact. energy: -0.265 local terms energy: -140.225152 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -556.345093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.345093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.702434 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.075 local terms energy: -145.006598 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -559.725733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.725733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.063952 (E_RNA) where: Base-Base interactions energy: -409.738 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.008 local terms energy: -150.359711 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -492.304857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.304857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.004054 (E_RNA) where: Base-Base interactions energy: -358.416 where: short stacking energy: -132.435 Base-Backbone interact. energy: 0.308 local terms energy: -136.772869 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -434.725831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.725831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.410300 (E_RNA) where: Base-Base interactions energy: -320.191 where: short stacking energy: -125.863 Base-Backbone interact. energy: -0.254 local terms energy: -121.965209 where: bonds (distance) C4'-P energy: -10.118 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -483.198514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.198514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.734676 (E_RNA) where: Base-Base interactions energy: -367.242 where: short stacking energy: -133.335 Base-Backbone interact. energy: -0.151 local terms energy: -116.342393 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -11.398 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -40.053 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: 66 Temperature: 0.900000 Total energy: -614.383463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.383463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.506462 (E_RNA) where: Base-Base interactions energy: -434.919 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.001 local terms energy: -179.586057 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -53.824 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: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -583.055615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.055615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.254952 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.002 local terms energy: -154.136136 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -579.715950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.715950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.950890 (E_RNA) where: Base-Base interactions energy: -424.125 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.041 local terms energy: -157.410202 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -586.174767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.174767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.947889 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.014 local terms energy: -163.472358 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -565.654389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.654389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157221 (E_RNA) where: Base-Base interactions energy: -416.466 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.014 local terms energy: -149.676752 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -535.133260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.133260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.917512 (E_RNA) where: Base-Base interactions energy: -388.297 where: short stacking energy: -147.160 Base-Backbone interact. energy: -0.247 local terms energy: -147.373134 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -45.793 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: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -550.132977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.132977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.479657 (E_RNA) where: Base-Base interactions energy: -405.142 where: short stacking energy: -151.832 Base-Backbone interact. energy: -0.002 local terms energy: -145.335907 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -500.968093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.968093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.410859 (E_RNA) where: Base-Base interactions energy: -364.349 where: short stacking energy: -127.055 Base-Backbone interact. energy: -1.003 local terms energy: -136.058611 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -495.069776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.069776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.578438 (E_RNA) where: Base-Base interactions energy: -363.655 where: short stacking energy: -131.507 Base-Backbone interact. energy: -0.174 local terms energy: -131.749784 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -424.941223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.941223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.206224 (E_RNA) where: Base-Base interactions energy: -304.571 where: short stacking energy: -113.285 Base-Backbone interact. energy: -0.588 local terms energy: -129.047282 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 9.265 (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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -598.765427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.765427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.227004 (E_RNA) where: Base-Base interactions energy: -423.316 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.004 local terms energy: -175.906945 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -52.904 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -589.849336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.043157 (E_RNA) where: Base-Base interactions energy: -425.540 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.004 local terms energy: -164.896691 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -582.502501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.502501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116948 (E_RNA) where: Base-Base interactions energy: -430.047 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.044 local terms energy: -153.443621 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -573.546134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.546134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.925071 (E_RNA) where: Base-Base interactions energy: -413.583 where: short stacking energy: -162.202 Base-Backbone interact. energy: 1.016 local terms energy: -161.358420 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -578.641341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.641341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.026880 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.278 local terms energy: -150.531953 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -532.194477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.194477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.202866 (E_RNA) where: Base-Base interactions energy: -386.580 where: short stacking energy: -144.257 Base-Backbone interact. energy: -0.327 local terms energy: -146.295141 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -556.911962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.911962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.688256 (E_RNA) where: Base-Base interactions energy: -401.651 where: short stacking energy: -150.311 Base-Backbone interact. energy: 1.755 local terms energy: -157.792736 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -47.758 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: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -508.216626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.216626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.376613 (E_RNA) where: Base-Base interactions energy: -382.697 where: short stacking energy: -145.618 Base-Backbone interact. energy: 2.481 local terms energy: -129.160435 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -38.245 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -483.680223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.680223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.285423 (E_RNA) where: Base-Base interactions energy: -363.184 where: short stacking energy: -130.177 Base-Backbone interact. energy: -0.709 local terms energy: -120.391891 where: bonds (distance) C4'-P energy: -8.362 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -39.666 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: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -423.264606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.264606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.692267 (E_RNA) where: Base-Base interactions energy: -308.889 where: short stacking energy: -117.794 Base-Backbone interact. energy: -0.556 local terms energy: -124.327236 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 9.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -596.018376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.018376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.057494 (E_RNA) where: Base-Base interactions energy: -444.882 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.000 local terms energy: -151.560779 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -592.193509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.193509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.386466 (E_RNA) where: Base-Base interactions energy: -423.835 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.002 local terms energy: -168.549708 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -581.991033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.991033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.528525 (E_RNA) where: Base-Base interactions energy: -428.554 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.000 local terms energy: -155.120987 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -573.087445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.087445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.393705 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -157.839 Base-Backbone interact. energy: -0.003 local terms energy: -156.944737 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -568.339290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.339290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.669660 (E_RNA) where: Base-Base interactions energy: -426.212 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.122 local terms energy: -142.335417 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.892 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: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -539.320543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.320543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.687703 (E_RNA) where: Base-Base interactions energy: -395.167 where: short stacking energy: -144.786 Base-Backbone interact. energy: -0.583 local terms energy: -143.937842 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -561.995861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.995861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.356440 (E_RNA) where: Base-Base interactions energy: -419.115 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.240 local terms energy: -143.000952 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.216 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: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -497.141030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.141030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.176039 (E_RNA) where: Base-Base interactions energy: -375.858 where: short stacking energy: -139.675 Base-Backbone interact. energy: 2.129 local terms energy: -124.447367 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -467.217496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.217496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.919367 (E_RNA) where: Base-Base interactions energy: -344.644 where: short stacking energy: -123.781 Base-Backbone interact. energy: -0.765 local terms energy: -123.510537 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -37.678 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: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -419.266152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.266152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.715643 (E_RNA) where: Base-Base interactions energy: -306.230 where: short stacking energy: -112.915 Base-Backbone interact. energy: -0.300 local terms energy: -125.185398 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 12.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -596.837210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.837210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.924973 (E_RNA) where: Base-Base interactions energy: -431.809 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.008 local terms energy: -165.107941 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -592.956508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.956508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246260 (E_RNA) where: Base-Base interactions energy: -426.182 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.002 local terms energy: -167.061298 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -51.932 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: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -591.057900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.057900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.403307 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.000 local terms energy: -165.686585 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -587.275838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.275838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.645772 (E_RNA) where: Base-Base interactions energy: -429.204 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.001 local terms energy: -158.441040 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -565.505735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.505735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.772009 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.002 local terms energy: -159.306822 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -49.325 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: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -573.179603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.179603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.314572 (E_RNA) where: Base-Base interactions energy: -419.460 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.006 local terms energy: -153.848219 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -49.457 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: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -533.061645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.061645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.545320 (E_RNA) where: Base-Base interactions energy: -388.670 where: short stacking energy: -143.136 Base-Backbone interact. energy: -0.285 local terms energy: -144.590635 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -44.960 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: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -479.764217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.764217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.288184 (E_RNA) where: Base-Base interactions energy: -351.900 where: short stacking energy: -122.377 Base-Backbone interact. energy: -1.176 local terms energy: -127.212133 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -488.667286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.667286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.719289 (E_RNA) where: Base-Base interactions energy: -359.046 where: short stacking energy: -135.015 Base-Backbone interact. energy: 3.328 local terms energy: -134.001516 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -420.007154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.007154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.538972 (E_RNA) where: Base-Base interactions energy: -296.071 where: short stacking energy: -109.554 Base-Backbone interact. energy: -0.786 local terms energy: -132.682075 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 9.532 (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: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -604.465922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.465922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.523558 (E_RNA) where: Base-Base interactions energy: -439.044 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.000 local terms energy: -165.739863 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -601.361377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.361377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640511 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.034 local terms energy: -169.294044 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -585.109163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.109163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.333405 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.157 local terms energy: -167.583034 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -587.598958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.598958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.840120 (E_RNA) where: Base-Base interactions energy: -424.748 where: short stacking energy: -157.475 Base-Backbone interact. energy: -0.001 local terms energy: -163.091951 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.959 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: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -579.243073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.243073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.647440 (E_RNA) where: Base-Base interactions energy: -421.689 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.001 local terms energy: -157.957275 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -50.270 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: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -573.653718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.653718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.961323 (E_RNA) where: Base-Base interactions energy: -411.872 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.002 local terms energy: -162.086996 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -48.710 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: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -539.692765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.692765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.224733 (E_RNA) where: Base-Base interactions energy: -399.031 where: short stacking energy: -149.098 Base-Backbone interact. energy: 0.194 local terms energy: -141.387409 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -47.221 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: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -489.108988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.108988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.335691 (E_RNA) where: Base-Base interactions energy: -373.032 where: short stacking energy: -141.220 Base-Backbone interact. energy: 1.121 local terms energy: -118.424739 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -462.064342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.064342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.126945 (E_RNA) where: Base-Base interactions energy: -346.730 where: short stacking energy: -127.814 Base-Backbone interact. energy: 0.068 local terms energy: -117.464963 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -429.430235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.430235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.751572 (E_RNA) where: Base-Base interactions energy: -328.216 where: short stacking energy: -125.050 Base-Backbone interact. energy: -0.730 local terms energy: -107.805650 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -9.597 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 7.321 (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: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -602.998563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.172646 (E_RNA) where: Base-Base interactions energy: -432.169 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.001 local terms energy: -171.002606 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -50.546 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: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -591.298081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.298081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.401826 (E_RNA) where: Base-Base interactions energy: -432.472 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.001 local terms energy: -158.929289 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -588.822481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.822481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.127939 (E_RNA) where: Base-Base interactions energy: -432.635 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.012 local terms energy: -156.480741 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -49.278 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: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -575.730410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.730410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.236021 (E_RNA) where: Base-Base interactions energy: -417.923 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.009 local terms energy: -158.304046 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -575.284265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.284265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.334503 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.001 local terms energy: -151.418943 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -49.923 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: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -559.482544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.482544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.909714 (E_RNA) where: Base-Base interactions energy: -421.027 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.616 local terms energy: -138.267084 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -48.941 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: 71 Temperature: 1.200000 Total energy: -538.156674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.156674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.309493 (E_RNA) where: Base-Base interactions energy: -405.232 where: short stacking energy: -154.149 Base-Backbone interact. energy: -0.067 local terms energy: -133.010578 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -506.148781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.148781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.617772 (E_RNA) where: Base-Base interactions energy: -367.100 where: short stacking energy: -135.181 Base-Backbone interact. energy: 0.763 local terms energy: -141.281029 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -468.717385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.717385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.807830 (E_RNA) where: Base-Base interactions energy: -353.914 where: short stacking energy: -132.260 Base-Backbone interact. energy: 7.662 local terms energy: -129.555735 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -427.970628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.970628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.982810 (E_RNA) where: Base-Base interactions energy: -306.091 where: short stacking energy: -119.340 Base-Backbone interact. energy: -0.559 local terms energy: -134.443134 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 12.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -596.049382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.049382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.401519 (E_RNA) where: Base-Base interactions energy: -422.437 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.001 local terms energy: -173.963949 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -50.009 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: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -596.928709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.928709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.084702 (E_RNA) where: Base-Base interactions energy: -436.185 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.001 local terms energy: -160.899265 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -48.026 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: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -585.200620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.200620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.474232 (E_RNA) where: Base-Base interactions energy: -425.838 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.016 local terms energy: -159.802952 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -575.264012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.264012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.446100 (E_RNA) where: Base-Base interactions energy: -423.559 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.321 local terms energy: -151.566609 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -49.275 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: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -567.533358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.533358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.808275 (E_RNA) where: Base-Base interactions energy: -410.725 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.001 local terms energy: -157.082225 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -572.756325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.756325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979941 (E_RNA) where: Base-Base interactions energy: -416.484 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.008 local terms energy: -156.527320 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -545.801889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.801889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.263139 (E_RNA) where: Base-Base interactions energy: -398.450 where: short stacking energy: -148.271 Base-Backbone interact. energy: -0.005 local terms energy: -147.808201 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -498.468618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.468618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.375017 (E_RNA) where: Base-Base interactions energy: -372.930 where: short stacking energy: -140.957 Base-Backbone interact. energy: 3.135 local terms energy: -131.580153 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 2.906 (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: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -447.902508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.902508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.608548 (E_RNA) where: Base-Base interactions energy: -337.064 where: short stacking energy: -127.844 Base-Backbone interact. energy: -0.839 local terms energy: -123.704749 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 13.706 (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: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -450.742496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.742496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.613388 (E_RNA) where: Base-Base interactions energy: -335.825 where: short stacking energy: -121.478 Base-Backbone interact. energy: -0.073 local terms energy: -116.715488 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -598.103480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.103480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.389338 (E_RNA) where: Base-Base interactions energy: -432.616 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.004 local terms energy: -165.769665 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.126 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: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -585.985949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.985949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.178683 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.041 local terms energy: -149.340464 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -579.642281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.642281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.847385 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.139 local terms energy: -156.028731 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -48.247 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -579.550899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.550899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.397318 (E_RNA) where: Base-Base interactions energy: -424.950 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.001 local terms energy: -155.446312 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -575.587990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.587990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.999519 (E_RNA) where: Base-Base interactions energy: -419.400 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.242 local terms energy: -156.357836 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -48.793 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: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -556.300953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.300953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.873133 (E_RNA) where: Base-Base interactions energy: -410.998 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.015 local terms energy: -145.860393 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -51.355 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: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -567.900257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.900257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.043303 (E_RNA) where: Base-Base interactions energy: -412.968 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.001 local terms energy: -155.073899 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -487.057638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.057638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.041378 (E_RNA) where: Base-Base interactions energy: -367.103 where: short stacking energy: -136.609 Base-Backbone interact. energy: 4.604 local terms energy: -128.541922 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -437.674581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.674581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.022557 (E_RNA) where: Base-Base interactions energy: -329.972 where: short stacking energy: -122.509 Base-Backbone interact. energy: -0.241 local terms energy: -117.070501 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -465.164129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.164129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.363928 (E_RNA) where: Base-Base interactions energy: -337.898 where: short stacking energy: -116.609 Base-Backbone interact. energy: -0.308 local terms energy: -130.157933 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -598.218641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.218641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.391332 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.240 local terms energy: -169.104748 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.867 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -594.864123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.864123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.983218 (E_RNA) where: Base-Base interactions energy: -430.406 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.002 local terms energy: -164.575082 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -583.001048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.001048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.182233 (E_RNA) where: Base-Base interactions energy: -425.463 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.001 local terms energy: -157.718342 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -48.896 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: 74 Temperature: 1.050000 Total energy: -575.003233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.003233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.571620 (E_RNA) where: Base-Base interactions energy: -421.208 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.167 local terms energy: -154.196641 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.083 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: 74 Temperature: 1.100000 Total energy: -576.502474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.502474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.942448 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.001 local terms energy: -147.427440 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -52.285 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: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -552.035262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.035262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.330546 (E_RNA) where: Base-Base interactions energy: -402.009 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.487 local terms energy: -149.834383 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -47.153 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: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -576.535956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.535956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.815682 (E_RNA) where: Base-Base interactions energy: -417.177 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.004 local terms energy: -159.634248 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -51.630 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: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -485.234174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.234174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.410993 (E_RNA) where: Base-Base interactions energy: -359.446 where: short stacking energy: -135.344 Base-Backbone interact. energy: -0.018 local terms energy: -126.946623 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -479.781590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.781590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.579575 (E_RNA) where: Base-Base interactions energy: -360.870 where: short stacking energy: -137.278 Base-Backbone interact. energy: 0.936 local terms energy: -120.646132 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -34.231 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: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -421.905146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.905146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.050296 (E_RNA) where: Base-Base interactions energy: -310.652 where: short stacking energy: -120.276 Base-Backbone interact. energy: -0.551 local terms energy: -120.847040 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 10.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -592.772681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.772681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.515894 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.002 local terms energy: -168.096951 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -596.255605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.255605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.446012 (E_RNA) where: Base-Base interactions energy: -429.449 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.000 local terms energy: -166.996808 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -582.996991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.996991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.090282 (E_RNA) where: Base-Base interactions energy: -419.210 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.000 local terms energy: -163.879653 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -49.415 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: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -575.545967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.545967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.913115 (E_RNA) where: Base-Base interactions energy: -420.654 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.047 local terms energy: -155.211558 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -48.023 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: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -574.865942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.865942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.995152 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.001 local terms energy: -155.521690 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -568.163822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.163822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.510091 (E_RNA) where: Base-Base interactions energy: -419.659 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.334 local terms energy: -148.517551 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -544.855118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.855118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.970285 (E_RNA) where: Base-Base interactions energy: -392.036 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.015 local terms energy: -154.919715 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -461.567594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.567594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.435336 (E_RNA) where: Base-Base interactions energy: -356.166 where: short stacking energy: -131.746 Base-Backbone interact. energy: 3.991 local terms energy: -111.260074 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -493.837846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.837846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.317017 (E_RNA) where: Base-Base interactions energy: -363.813 where: short stacking energy: -133.812 Base-Backbone interact. energy: 1.121 local terms energy: -133.624444 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -410.857748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.857748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.188879 (E_RNA) where: Base-Base interactions energy: -306.926 where: short stacking energy: -109.838 Base-Backbone interact. energy: -0.531 local terms energy: -108.732312 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -600.618969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.618969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.990443 (E_RNA) where: Base-Base interactions energy: -434.916 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.002 local terms energy: -166.072378 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.892 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: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -586.679390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.679390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.921013 (E_RNA) where: Base-Base interactions energy: -420.829 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.000 local terms energy: -166.091635 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -588.594458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.594458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.962552 (E_RNA) where: Base-Base interactions energy: -422.307 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.005 local terms energy: -166.649792 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -49.864 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: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -576.282061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.282061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.441563 (E_RNA) where: Base-Base interactions energy: -421.043 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.043 local terms energy: -155.465772 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -580.472692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.472692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.866581 (E_RNA) where: Base-Base interactions energy: -421.348 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.287 local terms energy: -159.232249 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -48.975 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: 76 Temperature: 1.150000 Total energy: -566.656714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.656714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.993701 (E_RNA) where: Base-Base interactions energy: -412.681 where: short stacking energy: -149.018 Base-Backbone interact. energy: -0.000 local terms energy: -154.312493 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -553.522139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.522139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.996775 (E_RNA) where: Base-Base interactions energy: -410.467 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.042 local terms energy: -143.488190 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -496.273448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.273448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.163300 (E_RNA) where: Base-Base interactions energy: -369.761 where: short stacking energy: -133.247 Base-Backbone interact. energy: 1.994 local terms energy: -129.396847 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -38.968 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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -480.028865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.028865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.977597 (E_RNA) where: Base-Base interactions energy: -353.241 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.057 local terms energy: -127.678791 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -38.704 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: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -423.754315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.754315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.406409 (E_RNA) where: Base-Base interactions energy: -312.863 where: short stacking energy: -123.689 Base-Backbone interact. energy: -0.168 local terms energy: -119.375139 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 8.652 (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: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -596.997348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.997348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.200740 (E_RNA) where: Base-Base interactions energy: -430.884 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.001 local terms energy: -166.361606 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -595.650199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.650199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.832770 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.002 local terms energy: -172.301096 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -52.013 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: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -585.997329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.997329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.449554 (E_RNA) where: Base-Base interactions energy: -422.072 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.002 local terms energy: -164.376442 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -575.548625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.548625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.733943 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.005 local terms energy: -158.379936 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -572.023865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.023865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.687358 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.122 local terms energy: -151.129421 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.967 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: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -561.478383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.478383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.573196 (E_RNA) where: Base-Base interactions energy: -411.702 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.000 local terms energy: -149.871268 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -47.757 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: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -562.497712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.497712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.272334 (E_RNA) where: Base-Base interactions energy: -407.518 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.007 local terms energy: -155.747401 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -48.305 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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -503.152696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.152696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.969751 (E_RNA) where: Base-Base interactions energy: -379.431 where: short stacking energy: -137.254 Base-Backbone interact. energy: 0.507 local terms energy: -126.046471 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -481.614601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.614601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.967972 (E_RNA) where: Base-Base interactions energy: -354.309 where: short stacking energy: -132.868 Base-Backbone interact. energy: 6.897 local terms energy: -135.556720 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -441.261766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.261766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.204126 (E_RNA) where: Base-Base interactions energy: -318.895 where: short stacking energy: -117.248 Base-Backbone interact. energy: -0.455 local terms energy: -127.853578 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -596.431715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.431715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.657192 (E_RNA) where: Base-Base interactions energy: -429.963 where: short stacking energy: -167.358 Base-Backbone interact. energy: 1.316 local terms energy: -168.010432 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -48.758 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: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -597.104302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.104302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.419862 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.122 local terms energy: -159.469037 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -590.762036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.762036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.139030 (E_RNA) where: Base-Base interactions energy: -426.491 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.001 local terms energy: -164.647305 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -577.009308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.009308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.369680 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.162 local terms energy: -159.542672 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -49.276 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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -582.432513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.432513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.904525 (E_RNA) where: Base-Base interactions energy: -419.183 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.293 local terms energy: -163.429152 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -52.960 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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -571.346713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.346713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.520522 (E_RNA) where: Base-Base interactions energy: -415.058 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.001 local terms energy: -156.461699 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.252 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: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -554.258313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.258313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.706313 (E_RNA) where: Base-Base interactions energy: -413.946 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.004 local terms energy: -140.756603 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -487.511484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.511484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.451074 (E_RNA) where: Base-Base interactions energy: -347.229 where: short stacking energy: -130.167 Base-Backbone interact. energy: -0.556 local terms energy: -141.665968 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -491.038241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.038241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.184219 (E_RNA) where: Base-Base interactions energy: -369.856 where: short stacking energy: -133.266 Base-Backbone interact. energy: -1.391 local terms energy: -120.937096 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -422.452725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.452725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.776028 (E_RNA) where: Base-Base interactions energy: -304.994 where: short stacking energy: -121.388 Base-Backbone interact. energy: -0.380 local terms energy: -120.403004 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -599.497892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.497892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.533206 (E_RNA) where: Base-Base interactions energy: -437.430 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.001 local terms energy: -163.643356 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -595.964830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.964830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.095078 (E_RNA) where: Base-Base interactions energy: -433.043 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.001 local terms energy: -163.051401 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.952 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: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -592.652042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.652042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.031417 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.239 local terms energy: -169.758554 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -577.449747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.449747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.907217 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.000 local terms energy: -157.783239 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -560.084670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.084670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238342 (E_RNA) where: Base-Base interactions energy: -407.128 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.001 local terms energy: -153.109123 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -49.384 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: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -557.716554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.716554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.906218 (E_RNA) where: Base-Base interactions energy: -412.803 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.238 local terms energy: -144.864519 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -554.960168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.960168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.294080 (E_RNA) where: Base-Base interactions energy: -397.861 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.001 local terms energy: -158.432030 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -484.103378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.103378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.498521 (E_RNA) where: Base-Base interactions energy: -353.385 where: short stacking energy: -128.699 Base-Backbone interact. energy: -1.243 local terms energy: -130.870787 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -35.014 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: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -483.706646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.706646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.519021 (E_RNA) where: Base-Base interactions energy: -371.939 where: short stacking energy: -130.953 Base-Backbone interact. energy: -0.028 local terms energy: -112.552024 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -444.841794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.841794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.309892 (E_RNA) where: Base-Base interactions energy: -330.739 where: short stacking energy: -125.126 Base-Backbone interact. energy: -0.379 local terms energy: -120.191155 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -38.823 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: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -601.018285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.018285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.221159 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.001 local terms energy: -165.878664 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -604.002000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.002000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.088407 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.001 local terms energy: -168.754750 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -52.232 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: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -580.546544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.546544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.785926 (E_RNA) where: Base-Base interactions energy: -426.729 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.002 local terms energy: -154.054643 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -583.944435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.944435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.307103 (E_RNA) where: Base-Base interactions energy: -419.073 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.095 local terms energy: -165.138832 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -567.677127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.677127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.923056 (E_RNA) where: Base-Base interactions energy: -409.509 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.027 local terms energy: -158.386562 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -48.757 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: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -575.756168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.756168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.103895 (E_RNA) where: Base-Base interactions energy: -419.991 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.195 local terms energy: -155.918029 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.607 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: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -549.135693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.135693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.631147 (E_RNA) where: Base-Base interactions energy: -394.409 where: short stacking energy: -151.508 Base-Backbone interact. energy: 0.380 local terms energy: -155.602383 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -487.459656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.459656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.310871 (E_RNA) where: Base-Base interactions energy: -366.080 where: short stacking energy: -131.874 Base-Backbone interact. energy: 0.909 local terms energy: -123.139958 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -469.866783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.866783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.120687 (E_RNA) where: Base-Base interactions energy: -353.572 where: short stacking energy: -135.891 Base-Backbone interact. energy: -0.622 local terms energy: -118.927332 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -452.050016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.050016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.509121 (E_RNA) where: Base-Base interactions energy: -335.032 where: short stacking energy: -125.408 Base-Backbone interact. energy: 0.877 local terms energy: -122.353589 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -595.886369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.886369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.962904 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.043 local terms energy: -165.238075 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -595.264421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.264421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.377519 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.041 local terms energy: -164.455370 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -50.460 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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -575.406113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.406113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.645189 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.000 local terms energy: -159.954960 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -589.253296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.253296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.548539 (E_RNA) where: Base-Base interactions energy: -427.355 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.001 local terms energy: -162.192613 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -49.615 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: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -576.351968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.351968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.506251 (E_RNA) where: Base-Base interactions energy: -412.413 where: short stacking energy: -151.653 Base-Backbone interact. energy: -0.000 local terms energy: -164.092477 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -52.143 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -552.520084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.520084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.944675 (E_RNA) where: Base-Base interactions energy: -413.528 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.366 local terms energy: -139.051245 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -557.482604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.482604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.015912 (E_RNA) where: Base-Base interactions energy: -405.927 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.001 local terms energy: -152.087659 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -47.113 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: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -489.725615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.725615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.062250 (E_RNA) where: Base-Base interactions energy: -354.571 where: short stacking energy: -131.837 Base-Backbone interact. energy: -0.223 local terms energy: -138.267871 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -467.761147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.761147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.074433 (E_RNA) where: Base-Base interactions energy: -342.504 where: short stacking energy: -123.392 Base-Backbone interact. energy: -0.846 local terms energy: -126.724189 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -466.885451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.885451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.028913 (E_RNA) where: Base-Base interactions energy: -339.192 where: short stacking energy: -126.054 Base-Backbone interact. energy: -0.338 local terms energy: -138.499233 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 11.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -596.155073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.155073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.473224 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.001 local terms energy: -162.222302 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -599.825257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.825257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.091085 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.165 local terms energy: -178.677171 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -52.354 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: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -580.394640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.394640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.638850 (E_RNA) where: Base-Base interactions energy: -425.132 where: short stacking energy: -160.136 Base-Backbone interact. energy: 0.327 local terms energy: -155.834374 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -579.191132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.191132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.424924 (E_RNA) where: Base-Base interactions energy: -419.042 where: short stacking energy: -162.209 Base-Backbone interact. energy: 0.395 local terms energy: -160.777528 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -574.760542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.760542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.842963 (E_RNA) where: Base-Base interactions energy: -421.991 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.003 local terms energy: -152.849608 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -47.884 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: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -556.132465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.132465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.502969 (E_RNA) where: Base-Base interactions energy: -416.041 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.127 local terms energy: -140.335103 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -566.674750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.674750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.915604 (E_RNA) where: Base-Base interactions energy: -417.043 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.010 local terms energy: -149.862488 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -483.080989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.080989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.377783 (E_RNA) where: Base-Base interactions energy: -351.295 where: short stacking energy: -127.247 Base-Backbone interact. energy: 2.518 local terms energy: -136.600449 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -465.759174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.759174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.281468 (E_RNA) where: Base-Base interactions energy: -340.531 where: short stacking energy: -136.319 Base-Backbone interact. energy: -0.231 local terms energy: -131.518998 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -466.086198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.086198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.099347 (E_RNA) where: Base-Base interactions energy: -338.838 where: short stacking energy: -117.076 Base-Backbone interact. energy: -0.824 local terms energy: -127.437404 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -598.050665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.050665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.241032 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.004 local terms energy: -169.777208 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.190 (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: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -602.428083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.428083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.429552 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.001 local terms energy: -167.910534 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.001 (S_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: 83 Temperature: 1.000000 Total energy: -596.509165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.509165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.529304 (E_RNA) where: Base-Base interactions energy: -431.522 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.001 local terms energy: -165.006277 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -573.835366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.835366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.188844 (E_RNA) where: Base-Base interactions energy: -415.565 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.002 local terms energy: -158.621743 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -570.039728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.039728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.457895 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.016 local terms energy: -160.321362 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -564.905130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.016011 (E_RNA) where: Base-Base interactions energy: -413.289 where: short stacking energy: -155.294 Base-Backbone interact. energy: 0.254 local terms energy: -151.981066 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -47.646 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: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -558.536913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.536913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.939419 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.022 local terms energy: -149.991304 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -51.247 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: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -502.266554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.266554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.203318 (E_RNA) where: Base-Base interactions energy: -363.725 where: short stacking energy: -141.595 Base-Backbone interact. energy: 0.634 local terms energy: -141.112913 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -460.099301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.099301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.555603 (E_RNA) where: Base-Base interactions energy: -341.197 where: short stacking energy: -125.485 Base-Backbone interact. energy: 0.255 local terms energy: -125.614421 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 6.456 (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: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -470.876664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.876664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.222631 (E_RNA) where: Base-Base interactions energy: -347.059 where: short stacking energy: -124.826 Base-Backbone interact. energy: -0.047 local terms energy: -125.116938 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -601.062469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.062469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.165337 (E_RNA) where: Base-Base interactions energy: -431.316 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.039 local terms energy: -169.810361 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.587 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: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -597.878559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.878559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.007941 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.002 local terms energy: -173.723460 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -53.491 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -579.144109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.144109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.345430 (E_RNA) where: Base-Base interactions energy: -423.476 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.001 local terms energy: -155.868085 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -50.442 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: 84 Temperature: 1.050000 Total energy: -588.318559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.318559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571776 (E_RNA) where: Base-Base interactions energy: -423.764 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.002 local terms energy: -164.805771 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -51.574 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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -574.346882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.346882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.705558 (E_RNA) where: Base-Base interactions energy: -414.801 where: short stacking energy: -160.979 Base-Backbone interact. energy: -0.048 local terms energy: -159.856973 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -563.852954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.852954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.228158 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -158.071 Base-Backbone interact. energy: 1.648 local terms energy: -151.679129 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -498.097277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.097277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.278843 (E_RNA) where: Base-Base interactions energy: -368.205 where: short stacking energy: -133.421 Base-Backbone interact. energy: 2.946 local terms energy: -134.020058 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -549.397626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.397626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.935657 (E_RNA) where: Base-Base interactions energy: -403.707 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.009 local terms energy: -146.219480 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -47.516 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: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -472.370889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.370889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.317620 (E_RNA) where: Base-Base interactions energy: -352.070 where: short stacking energy: -129.268 Base-Backbone interact. energy: 2.319 local terms energy: -126.565891 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 3.947 (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: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -448.657912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.657912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.536910 (E_RNA) where: Base-Base interactions energy: -332.902 where: short stacking energy: -125.162 Base-Backbone interact. energy: -0.816 local terms energy: -119.819104 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -597.590097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.590097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.748350 (E_RNA) where: Base-Base interactions energy: -427.376 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.001 local terms energy: -170.371498 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -51.637 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -593.445681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.445681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.523072 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.239 local terms energy: -166.046009 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -49.676 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: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -596.317693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.317693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.938956 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -161.968 Base-Backbone interact. energy: 0.532 local terms energy: -170.675159 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -572.781067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.781067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.423034 (E_RNA) where: Base-Base interactions energy: -415.583 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.126 local terms energy: -158.347734 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -573.575605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.575605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.853358 (E_RNA) where: Base-Base interactions energy: -411.302 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.003 local terms energy: -162.548077 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -506.043564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.043564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.561996 (E_RNA) where: Base-Base interactions energy: -370.898 where: short stacking energy: -141.720 Base-Backbone interact. energy: 1.447 local terms energy: -138.111140 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -566.536887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.536887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.021022 (E_RNA) where: Base-Base interactions energy: -413.249 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.007 local terms energy: -153.765685 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -48.886 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: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -555.947694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.947694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.263788 (E_RNA) where: Base-Base interactions energy: -407.715 where: short stacking energy: -154.132 Base-Backbone interact. energy: -0.002 local terms energy: -148.547097 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -473.381226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.381226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.067721 (E_RNA) where: Base-Base interactions energy: -365.275 where: short stacking energy: -134.285 Base-Backbone interact. energy: 1.411 local terms energy: -114.203397 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -452.571973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.571973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.742241 (E_RNA) where: Base-Base interactions energy: -340.710 where: short stacking energy: -123.934 Base-Backbone interact. energy: 6.517 local terms energy: -122.549015 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -34.289 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: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -594.490692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.490692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.756640 (E_RNA) where: Base-Base interactions energy: -427.521 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.006 local terms energy: -167.233282 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -593.046633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.046633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.174001 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.000 local terms energy: -157.987255 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -49.732 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: -580.249389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.249389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.409165 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.029 local terms energy: -153.350792 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -571.755745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.755745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.970998 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.003 local terms energy: -150.742634 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -568.956459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.956459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.541080 (E_RNA) where: Base-Base interactions energy: -412.791 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.001 local terms energy: -156.749070 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -512.094826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.094826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.900543 (E_RNA) where: Base-Base interactions energy: -366.305 where: short stacking energy: -135.265 Base-Backbone interact. energy: -0.032 local terms energy: -147.562934 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -559.198370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.198370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.514226 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.039 local terms energy: -142.822994 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -547.516916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.516916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.673215 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.006 local terms energy: -148.362336 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -505.847755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.847755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.178415 (E_RNA) where: Base-Base interactions energy: -386.625 where: short stacking energy: -142.031 Base-Backbone interact. energy: 5.455 local terms energy: -125.009016 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -43.074 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: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -476.205819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.205819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.834875 (E_RNA) where: Base-Base interactions energy: -347.047 where: short stacking energy: -124.456 Base-Backbone interact. energy: -0.599 local terms energy: -132.188210 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -598.020982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.020982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.086547 (E_RNA) where: Base-Base interactions energy: -433.349 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.006 local terms energy: -164.731300 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -596.541959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.541959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.584397 (E_RNA) where: Base-Base interactions energy: -431.482 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.000 local terms energy: -167.647112 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -577.886666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.886666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.967383 (E_RNA) where: Base-Base interactions energy: -419.396 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.199 local terms energy: -158.372458 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -586.095576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.095576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.462567 (E_RNA) where: Base-Base interactions energy: -429.770 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.159 local terms energy: -156.533785 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -49.606 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: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -559.685140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.685140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.155917 (E_RNA) where: Base-Base interactions energy: -403.809 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.033 local terms energy: -156.314013 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -554.288420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.288420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.591366 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.001 local terms energy: -139.378115 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -508.391410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.391410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.054679 (E_RNA) where: Base-Base interactions energy: -370.043 where: short stacking energy: -139.247 Base-Backbone interact. energy: 1.188 local terms energy: -141.200371 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -549.784375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.784375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.380518 (E_RNA) where: Base-Base interactions energy: -402.878 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.029 local terms energy: -147.473284 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -47.896 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: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -515.374626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.374626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.935238 (E_RNA) where: Base-Base interactions energy: -372.384 where: short stacking energy: -135.984 Base-Backbone interact. energy: -0.739 local terms energy: -142.812292 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -461.445727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.445727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.881287 (E_RNA) where: Base-Base interactions energy: -343.118 where: short stacking energy: -123.557 Base-Backbone interact. energy: 3.499 local terms energy: -126.262550 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -36.349 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: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -591.728908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.728908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.920958 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -160.072 Base-Backbone interact. energy: 0.084 local terms energy: -171.653580 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.544 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: 88 Temperature: 0.950000 Total energy: -595.866444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.866444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.950982 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.000 local terms energy: -166.368715 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -583.949326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.949326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005206 (E_RNA) where: Base-Base interactions energy: -424.136 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.001 local terms energy: -159.868667 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -50.951 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: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -570.423429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.423429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.644885 (E_RNA) where: Base-Base interactions energy: -418.326 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.002 local terms energy: -152.317668 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -572.031729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.031729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.197677 (E_RNA) where: Base-Base interactions energy: -414.518 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.000 local terms energy: -157.986735 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.166 (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: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -560.349749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.349749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.808747 (E_RNA) where: Base-Base interactions energy: -410.982 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.157 local terms energy: -149.669183 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -51.213 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: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -518.915907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.915907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.415837 (E_RNA) where: Base-Base interactions energy: -383.549 where: short stacking energy: -143.376 Base-Backbone interact. energy: 1.810 local terms energy: -137.677006 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -38.653 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: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -534.453021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.453021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.985032 (E_RNA) where: Base-Base interactions energy: -394.673 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.001 local terms energy: -140.310612 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -534.772611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.772611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.545516 (E_RNA) where: Base-Base interactions energy: -401.383 where: short stacking energy: -150.192 Base-Backbone interact. energy: -0.250 local terms energy: -133.912848 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -42.979 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -466.528888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.528888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.646913 (E_RNA) where: Base-Base interactions energy: -351.497 where: short stacking energy: -131.171 Base-Backbone interact. energy: 1.887 local terms energy: -121.037526 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 4.118 (S_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: 89 Temperature: 0.900000 Total energy: -594.117040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.117040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.215270 (E_RNA) where: Base-Base interactions energy: -427.465 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.002 local terms energy: -166.747827 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -50.725 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -600.453914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.453914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.542643 (E_RNA) where: Base-Base interactions energy: -432.707 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.002 local terms energy: -167.834458 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.403 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: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -581.134231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.134231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.312423 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.042 local terms energy: -157.735424 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -582.787542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.787542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.232172 (E_RNA) where: Base-Base interactions energy: -425.996 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.001 local terms energy: -157.235623 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -567.110143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.110143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.296294 (E_RNA) where: Base-Base interactions energy: -423.087 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.004 local terms energy: -144.204692 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -48.807 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: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -569.147090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.147090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.588928 (E_RNA) where: Base-Base interactions energy: -410.050 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.001 local terms energy: -159.538390 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -506.254486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.254486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.591000 (E_RNA) where: Base-Base interactions energy: -378.704 where: short stacking energy: -139.293 Base-Backbone interact. energy: -0.216 local terms energy: -127.671035 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -40.760 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: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -525.374306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.374306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.964323 (E_RNA) where: Base-Base interactions energy: -387.530 where: short stacking energy: -141.238 Base-Backbone interact. energy: -0.364 local terms energy: -138.070538 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -44.695 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: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -538.857013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.857013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.421920 (E_RNA) where: Base-Base interactions energy: -395.414 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.003 local terms energy: -144.004181 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -46.981 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: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -489.837053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.837053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.169214 (E_RNA) where: Base-Base interactions energy: -358.982 where: short stacking energy: -135.165 Base-Backbone interact. energy: 2.192 local terms energy: -136.379441 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -600.012789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.416706 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.197 local terms energy: -173.440313 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -587.007067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.007067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.057832 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.002 local terms energy: -159.281818 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -594.064728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.064728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.405832 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -170.314 Base-Backbone interact. energy: -0.006 local terms energy: -157.439158 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -47.516 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -574.914790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.914790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.013501 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.003 local terms energy: -151.755018 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -51.742 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: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -570.373221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.373221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.233296 (E_RNA) where: Base-Base interactions energy: -413.834 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.049 local terms energy: -157.350366 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -559.798436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.798436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.946515 (E_RNA) where: Base-Base interactions energy: -402.223 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.042 local terms energy: -158.682094 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -536.976610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.976610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.182879 (E_RNA) where: Base-Base interactions energy: -392.076 where: short stacking energy: -147.180 Base-Backbone interact. energy: -0.517 local terms energy: -144.589137 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -43.668 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -502.787335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.787335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.575695 (E_RNA) where: Base-Base interactions energy: -373.458 where: short stacking energy: -137.279 Base-Backbone interact. energy: 0.782 local terms energy: -130.899474 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -534.251425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.251425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.090959 (E_RNA) where: Base-Base interactions energy: -396.249 where: short stacking energy: -153.444 Base-Backbone interact. energy: -0.818 local terms energy: -138.024362 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -48.335 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: 90 Temperature: 1.350000 Total energy: -454.101744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.101744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.761067 (E_RNA) where: Base-Base interactions energy: -339.073 where: short stacking energy: -128.746 Base-Backbone interact. energy: 0.420 local terms energy: -116.108146 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -34.954 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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -606.432438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.432438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.765532 (E_RNA) where: Base-Base interactions energy: -434.691 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.041 local terms energy: -172.033023 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -585.818684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.818684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255589 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.006 local terms energy: -160.653871 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -49.679 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: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -594.007206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.007206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.519225 (E_RNA) where: Base-Base interactions energy: -431.503 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.002 local terms energy: -163.013803 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -50.967 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: 91 Temperature: 1.050000 Total energy: -569.598013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.598013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.857120 (E_RNA) where: Base-Base interactions energy: -423.153 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.002 local terms energy: -146.702493 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -47.539 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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -563.763770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.763770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.013676 (E_RNA) where: Base-Base interactions energy: -417.805 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.012 local terms energy: -146.196732 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -49.174 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: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -553.312036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.312036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.471541 (E_RNA) where: Base-Base interactions energy: -402.421 where: short stacking energy: -151.823 Base-Backbone interact. energy: -0.060 local terms energy: -151.423953 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -530.114749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.114749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.633793 (E_RNA) where: Base-Base interactions energy: -385.628 where: short stacking energy: -145.593 Base-Backbone interact. energy: -0.782 local terms energy: -144.223933 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -543.621100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.621100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.885790 (E_RNA) where: Base-Base interactions energy: -402.931 where: short stacking energy: -149.935 Base-Backbone interact. energy: -0.006 local terms energy: -140.948553 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -46.014 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: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -510.057053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.057053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.636873 (E_RNA) where: Base-Base interactions energy: -372.817 where: short stacking energy: -142.228 Base-Backbone interact. energy: 5.769 local terms energy: -143.588936 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -470.735081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.735081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.997374 (E_RNA) where: Base-Base interactions energy: -358.311 where: short stacking energy: -126.580 Base-Backbone interact. energy: -0.906 local terms energy: -111.781165 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -596.362001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.362001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.500338 (E_RNA) where: Base-Base interactions energy: -435.837 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.005 local terms energy: -160.658624 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -52.130 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: 92 Temperature: 0.950000 Total energy: -589.112762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.112762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.409855 (E_RNA) where: Base-Base interactions energy: -429.078 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.001 local terms energy: -160.330772 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -49.373 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: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -586.773511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.773511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.839564 (E_RNA) where: Base-Base interactions energy: -427.592 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.001 local terms energy: -159.246614 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -552.693777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.693777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.254135 (E_RNA) where: Base-Base interactions energy: -397.047 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.027 local terms energy: -156.180187 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -49.099 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -564.730801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.730801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.150088 (E_RNA) where: Base-Base interactions energy: -415.123 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.002 local terms energy: -150.024885 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -47.376 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: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -553.057314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.057314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.453115 (E_RNA) where: Base-Base interactions energy: -398.988 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.005 local terms energy: -154.459811 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -549.221792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.221792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.411069 (E_RNA) where: Base-Base interactions energy: -402.398 where: short stacking energy: -151.393 Base-Backbone interact. energy: -0.168 local terms energy: -146.844963 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -557.790117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.790117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.991132 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.001 local terms energy: -144.693800 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -48.996 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: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -478.893380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.893380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.716739 (E_RNA) where: Base-Base interactions energy: -355.219 where: short stacking energy: -129.568 Base-Backbone interact. energy: 0.216 local terms energy: -126.713712 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -495.171623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.171623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.551022 (E_RNA) where: Base-Base interactions energy: -367.654 where: short stacking energy: -138.032 Base-Backbone interact. energy: 0.737 local terms energy: -129.634538 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -585.840446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.840446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.084813 (E_RNA) where: Base-Base interactions energy: -424.960 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.008 local terms energy: -161.116246 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -586.787634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.787634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.002911 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.000 local terms energy: -161.661155 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -596.961560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.961560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.189767 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -162.393 Base-Backbone interact. energy: -0.002 local terms energy: -170.216439 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -568.566503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.566503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.812065 (E_RNA) where: Base-Base interactions energy: -422.036 where: short stacking energy: -158.749 Base-Backbone interact. energy: -0.001 local terms energy: -146.774990 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -48.373 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: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -561.980632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.980632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274485 (E_RNA) where: Base-Base interactions energy: -411.777 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.003 local terms energy: -150.494408 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -49.242 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: 93 Temperature: 1.150000 Total energy: -541.694371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.694371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.012154 (E_RNA) where: Base-Base interactions energy: -401.672 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.406 local terms energy: -139.934064 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -47.121 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: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -560.742215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.742215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.421715 (E_RNA) where: Base-Base interactions energy: -411.945 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.003 local terms energy: -149.473076 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -49.068 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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -558.293370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.293370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.548873 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.016 local terms energy: -143.541562 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -52.247 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: 93 Temperature: 1.300000 Total energy: -482.220068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.220068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.994572 (E_RNA) where: Base-Base interactions energy: -359.928 where: short stacking energy: -136.064 Base-Backbone interact. energy: -0.234 local terms energy: -126.831722 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -503.683854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.683854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.407695 (E_RNA) where: Base-Base interactions energy: -370.097 where: short stacking energy: -138.967 Base-Backbone interact. energy: 1.207 local terms energy: -135.517872 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -592.257378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.257378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.330634 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.001 local terms energy: -158.221756 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.894 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: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -588.824015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.824015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.900248 (E_RNA) where: Base-Base interactions energy: -428.032 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.006 local terms energy: -161.934567 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -573.417387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.417387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.670360 (E_RNA) where: Base-Base interactions energy: -423.795 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.001 local terms energy: -149.873828 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -50.227 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: 94 Temperature: 1.050000 Total energy: -581.614238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.614238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.295878 (E_RNA) where: Base-Base interactions energy: -416.505 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.240 local terms energy: -165.550923 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -561.503886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.503886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.883302 (E_RNA) where: Base-Base interactions energy: -417.139 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.011 local terms energy: -144.732963 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -48.667 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: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -549.637282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.637282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.775553 (E_RNA) where: Base-Base interactions energy: -401.007 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.564 local terms energy: -148.204054 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -42.572 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: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -553.909591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.909591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.391711 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.007 local terms energy: -137.982137 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -542.242324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.242324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.672666 (E_RNA) where: Base-Base interactions energy: -402.721 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.012 local terms energy: -139.940056 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -47.589 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: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -522.928630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.928630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.124893 (E_RNA) where: Base-Base interactions energy: -379.920 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.005 local terms energy: -143.199720 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -42.953 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: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -459.829907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.829907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.953822 (E_RNA) where: Base-Base interactions energy: -341.173 where: short stacking energy: -125.588 Base-Backbone interact. energy: 0.553 local terms energy: -125.333323 where: bonds (distance) C4'-P energy: -11.207 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -596.661499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.661499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.131716 (E_RNA) where: Base-Base interactions energy: -425.673 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.240 local terms energy: -171.218758 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -50.117 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: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -585.506436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.506436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.730865 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.000 local terms energy: -156.274664 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -50.929 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: 95 Temperature: 1.000000 Total energy: -578.210947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.210947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.346861 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.001 local terms energy: -155.800192 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -48.490 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: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -570.793864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.793864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.936175 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.019 local terms energy: -150.132190 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -566.727665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.727665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.935351 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.001 local terms energy: -147.588749 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -532.421626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.421626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.672264 (E_RNA) where: Base-Base interactions energy: -390.461 where: short stacking energy: -142.972 Base-Backbone interact. energy: -0.317 local terms energy: -141.894792 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -554.054135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.054135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.294201 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.023 local terms energy: -142.273253 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -51.417 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: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -512.510806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.510806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.017044 (E_RNA) where: Base-Base interactions energy: -378.640 where: short stacking energy: -138.539 Base-Backbone interact. energy: -0.186 local terms energy: -134.191082 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -38.956 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: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -541.285227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.285227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.685944 (E_RNA) where: Base-Base interactions energy: -400.892 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.603 local terms energy: -140.190444 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -447.337670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.337670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.888159 (E_RNA) where: Base-Base interactions energy: -328.239 where: short stacking energy: -119.750 Base-Backbone interact. energy: 1.209 local terms energy: -122.857578 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -597.888930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.888930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.179641 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.616 local terms energy: -171.115669 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -49.133 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -590.362266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.362266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.627944 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.001 local terms energy: -157.764462 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -48.575 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: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -582.938547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.938547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123247 (E_RNA) where: Base-Base interactions energy: -422.560 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.002 local terms energy: -160.562032 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -50.470 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: 96 Temperature: 1.050000 Total energy: -573.463518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.463518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.793993 (E_RNA) where: Base-Base interactions energy: -415.420 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.002 local terms energy: -158.371882 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -563.923193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.923193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.662512 (E_RNA) where: Base-Base interactions energy: -413.339 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.000 local terms energy: -151.323404 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -550.497530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.497530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.975251 (E_RNA) where: Base-Base interactions energy: -404.957 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.819 local terms energy: -145.199224 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -46.219 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: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -528.982504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.982504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.463544 (E_RNA) where: Base-Base interactions energy: -385.791 where: short stacking energy: -143.608 Base-Backbone interact. energy: -0.031 local terms energy: -143.641087 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -44.953 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: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -552.984617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.984617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.445924 (E_RNA) where: Base-Base interactions energy: -398.583 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.650 local terms energy: -154.213327 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -47.768 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: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -517.037181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.037181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.224507 (E_RNA) where: Base-Base interactions energy: -388.220 where: short stacking energy: -154.544 Base-Backbone interact. energy: -0.005 local terms energy: -129.999479 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -483.758390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.758390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.506623 (E_RNA) where: Base-Base interactions energy: -358.703 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.392 local terms energy: -125.412455 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -597.626024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.626024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.684381 (E_RNA) where: Base-Base interactions energy: -434.321 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.002 local terms energy: -163.361463 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -49.381 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -592.177177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.177177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.329914 (E_RNA) where: Base-Base interactions energy: -430.413 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.008 local terms energy: -161.908998 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -584.613679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.613679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.790286 (E_RNA) where: Base-Base interactions energy: -427.581 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.001 local terms energy: -157.207836 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -562.162200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.162200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.547023 (E_RNA) where: Base-Base interactions energy: -408.238 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.001 local terms energy: -154.308112 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -567.008426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.008426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.156356 (E_RNA) where: Base-Base interactions energy: -422.553 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.003 local terms energy: -144.600851 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -550.847133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.847133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.031552 (E_RNA) where: Base-Base interactions energy: -398.693 where: short stacking energy: -146.421 Base-Backbone interact. energy: 1.266 local terms energy: -153.604672 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -42.902 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: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -550.327249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.327249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.442701 (E_RNA) where: Base-Base interactions energy: -405.060 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.003 local terms energy: -145.379751 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -561.173407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.173407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.627316 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.000 local terms energy: -145.669850 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -50.260 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: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -532.525526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.525526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.922417 (E_RNA) where: Base-Base interactions energy: -404.813 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.065 local terms energy: -128.043831 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -45.764 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: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -464.428242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.428242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.631973 (E_RNA) where: Base-Base interactions energy: -335.885 where: short stacking energy: -129.447 Base-Backbone interact. energy: 0.267 local terms energy: -134.068411 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -596.537692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.537692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.734768 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.002 local terms energy: -164.832897 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -579.004961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.004961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.171885 (E_RNA) where: Base-Base interactions energy: -417.963 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.009 local terms energy: -161.199815 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -595.557651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639401 (E_RNA) where: Base-Base interactions energy: -425.501 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.042 local terms energy: -170.096931 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -49.732 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: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -560.238128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.238128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.551165 (E_RNA) where: Base-Base interactions energy: -417.422 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.129 local terms energy: -143.000476 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -580.573708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.573708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.876406 (E_RNA) where: Base-Base interactions energy: -423.469 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.000 local terms energy: -157.406979 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -542.538274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.538274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.021796 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -155.676 Base-Backbone interact. energy: 0.671 local terms energy: -131.466936 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -42.376 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: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -551.000679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.000679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.120656 (E_RNA) where: Base-Base interactions energy: -403.729 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.546 local terms energy: -146.845858 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -45.643 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: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -547.959294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.959294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.344185 (E_RNA) where: Base-Base interactions energy: -403.313 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.006 local terms energy: -145.024959 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -478.548479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.548479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.740676 (E_RNA) where: Base-Base interactions energy: -359.025 where: short stacking energy: -138.110 Base-Backbone interact. energy: 1.921 local terms energy: -123.635783 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -34.579 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: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -528.704658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.704658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.789167 (E_RNA) where: Base-Base interactions energy: -385.927 where: short stacking energy: -145.108 Base-Backbone interact. energy: 0.304 local terms energy: -145.165651 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -598.229746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.229746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.384649 (E_RNA) where: Base-Base interactions energy: -441.644 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.000 local terms energy: -157.128670 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -585.532847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.532847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.073880 (E_RNA) where: Base-Base interactions energy: -418.165 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.001 local terms energy: -167.907993 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -580.067229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.067229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.192459 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.001 local terms energy: -152.647141 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.121 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: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -580.796464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.796464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.004337 (E_RNA) where: Base-Base interactions energy: -426.761 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.003 local terms energy: -154.239874 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -554.403573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.403573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.301640 (E_RNA) where: Base-Base interactions energy: -403.134 where: short stacking energy: -153.473 Base-Backbone interact. energy: -0.001 local terms energy: -152.166238 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -545.396701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.396701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.574580 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -151.203 Base-Backbone interact. energy: -0.312 local terms energy: -140.115695 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -525.007423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.007423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.724869 (E_RNA) where: Base-Base interactions energy: -395.350 where: short stacking energy: -141.955 Base-Backbone interact. energy: 0.611 local terms energy: -130.986616 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -554.859805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.859805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.020865 (E_RNA) where: Base-Base interactions energy: -407.180 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.002 local terms energy: -149.641614 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -458.455650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.455650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.100747 (E_RNA) where: Base-Base interactions energy: -337.452 where: short stacking energy: -124.094 Base-Backbone interact. energy: 0.125 local terms energy: -126.313482 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -527.194264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.194264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.740205 (E_RNA) where: Base-Base interactions energy: -391.392 where: short stacking energy: -148.601 Base-Backbone interact. energy: 0.341 local terms energy: -136.689894 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -10.614 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -604.985934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.985934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.261683 (E_RNA) where: Base-Base interactions energy: -437.795 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.001 local terms energy: -167.465982 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -593.890135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.890135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.114988 (E_RNA) where: Base-Base interactions energy: -425.326 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.008 local terms energy: -168.780968 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -580.608076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.608076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753015 (E_RNA) where: Base-Base interactions energy: -432.034 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.002 local terms energy: -148.716953 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -572.410843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.410843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.932888 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.293 local terms energy: -152.934657 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -547.907864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.907864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.443722 (E_RNA) where: Base-Base interactions energy: -397.509 where: short stacking energy: -150.797 Base-Backbone interact. energy: -0.786 local terms energy: -150.148650 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -537.637671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.637671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.761664 (E_RNA) where: Base-Base interactions energy: -402.842 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.003 local terms energy: -134.917269 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -564.232337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.232337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.354132 (E_RNA) where: Base-Base interactions energy: -415.036 where: short stacking energy: -156.504 Base-Backbone interact. energy: -0.000 local terms energy: -149.843766 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -522.513639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.513639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.977824 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -146.925 Base-Backbone interact. energy: 2.290 local terms energy: -133.900442 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -41.983 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: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -513.985802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.985802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.457041 (E_RNA) where: Base-Base interactions energy: -376.800 where: short stacking energy: -139.869 Base-Backbone interact. energy: -0.071 local terms energy: -138.585932 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -462.613005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.613005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.496524 (E_RNA) where: Base-Base interactions energy: -351.652 where: short stacking energy: -128.011 Base-Backbone interact. energy: -0.352 local terms energy: -112.492745 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -35.671 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: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -598.259798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.259798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.533128 (E_RNA) where: Base-Base interactions energy: -423.694 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.634 local terms energy: -174.205304 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -51.413 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -593.356783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.356783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.669230 (E_RNA) where: Base-Base interactions energy: -427.298 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.001 local terms energy: -166.369854 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -48.392 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: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -581.554419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.554419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.633213 (E_RNA) where: Base-Base interactions energy: -424.047 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.001 local terms energy: -157.585280 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -48.840 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: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -555.995604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.995604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.415146 (E_RNA) where: Base-Base interactions energy: -403.162 where: short stacking energy: -151.805 Base-Backbone interact. energy: -0.014 local terms energy: -153.238673 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -48.834 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: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -565.453155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.453155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.982475 (E_RNA) where: Base-Base interactions energy: -421.348 where: short stacking energy: -158.930 Base-Backbone interact. energy: 1.192 local terms energy: -145.826066 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -547.878133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.878133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.540357 (E_RNA) where: Base-Base interactions energy: -409.180 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.002 local terms energy: -139.359214 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -549.669260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.669260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.811940 (E_RNA) where: Base-Base interactions energy: -410.660 where: short stacking energy: -153.381 Base-Backbone interact. energy: -0.001 local terms energy: -139.151306 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -537.580802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.580802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.987749 (E_RNA) where: Base-Base interactions energy: -409.417 where: short stacking energy: -153.477 Base-Backbone interact. energy: -0.027 local terms energy: -128.543831 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -45.607 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: 101 Temperature: 1.300000 Total energy: -520.943188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.943188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.085023 (E_RNA) where: Base-Base interactions energy: -380.068 where: short stacking energy: -139.943 Base-Backbone interact. energy: 0.094 local terms energy: -141.110826 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -39.528 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: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -451.544004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.544004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.743837 (E_RNA) where: Base-Base interactions energy: -330.872 where: short stacking energy: -123.017 Base-Backbone interact. energy: 0.677 local terms energy: -129.548893 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -602.713109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.713109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.957400 (E_RNA) where: Base-Base interactions energy: -439.614 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.123 local terms energy: -163.220736 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -591.809036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.809036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.048237 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.000 local terms energy: -166.896382 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -51.272 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: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -587.414110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.414110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.735616 (E_RNA) where: Base-Base interactions energy: -420.650 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.001 local terms energy: -167.084521 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -571.525438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.525438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.855412 (E_RNA) where: Base-Base interactions energy: -414.750 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.001 local terms energy: -157.104567 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.900 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: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -568.382541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.382541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.714613 (E_RNA) where: Base-Base interactions energy: -414.492 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.001 local terms energy: -154.222459 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -578.039756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.039756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.368370 (E_RNA) where: Base-Base interactions energy: -418.021 where: short stacking energy: -163.579 Base-Backbone interact. energy: -0.001 local terms energy: -160.345859 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -545.592687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.592687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.048244 (E_RNA) where: Base-Base interactions energy: -402.502 where: short stacking energy: -148.401 Base-Backbone interact. energy: -0.019 local terms energy: -143.527016 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -48.987 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: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -553.708415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.708415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.116974 (E_RNA) where: Base-Base interactions energy: -417.892 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.014 local terms energy: -136.211247 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -45.767 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: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -522.356073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.356073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.830966 (E_RNA) where: Base-Base interactions energy: -388.431 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.180 local terms energy: -135.428300 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -484.433994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.433994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.968458 (E_RNA) where: Base-Base interactions energy: -369.526 where: short stacking energy: -134.473 Base-Backbone interact. energy: -0.951 local terms energy: -115.492127 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -8.785 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -600.500458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.500458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.766826 (E_RNA) where: Base-Base interactions energy: -429.762 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.160 local terms energy: -170.844782 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -50.501 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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -587.848978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.848978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.930093 (E_RNA) where: Base-Base interactions energy: -427.108 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.003 local terms energy: -160.819134 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -590.394937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.394937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.642951 (E_RNA) where: Base-Base interactions energy: -425.859 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.001 local terms energy: -164.783068 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -48.763 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -573.029915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.029915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.127734 (E_RNA) where: Base-Base interactions energy: -418.310 where: short stacking energy: -156.812 Base-Backbone interact. energy: 0.204 local terms energy: -155.021003 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.656 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: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -565.864364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.864364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.302835 (E_RNA) where: Base-Base interactions energy: -413.001 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.001 local terms energy: -153.301175 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.056 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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -570.194523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.194523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.406475 (E_RNA) where: Base-Base interactions energy: -413.202 where: short stacking energy: -152.344 Base-Backbone interact. energy: -0.001 local terms energy: -157.204087 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -49.343 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: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -545.788076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.788076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.092340 (E_RNA) where: Base-Base interactions energy: -414.221 where: short stacking energy: -152.607 Base-Backbone interact. energy: -0.126 local terms energy: -131.745932 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -5.723 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -46.901 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: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -542.104086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.104086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.358638 (E_RNA) where: Base-Base interactions energy: -397.688 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.575 local terms energy: -144.095623 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -509.432023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.432023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.940895 (E_RNA) where: Base-Base interactions energy: -369.412 where: short stacking energy: -144.229 Base-Backbone interact. energy: 0.887 local terms energy: -141.416043 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -472.478164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.478164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.702110 (E_RNA) where: Base-Base interactions energy: -345.859 where: short stacking energy: -132.722 Base-Backbone interact. energy: 2.440 local terms energy: -130.283023 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -596.188545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.188545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.294936 (E_RNA) where: Base-Base interactions energy: -428.512 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.011 local terms energy: -167.772161 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -593.961518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.961518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.038155 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.004 local terms energy: -167.405007 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -49.066 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -577.347640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.347640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.714008 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.597 local terms energy: -154.788009 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -567.375148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.375148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.749827 (E_RNA) where: Base-Base interactions energy: -410.522 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.002 local terms energy: -157.225828 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -573.781098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.781098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.131604 (E_RNA) where: Base-Base interactions energy: -417.764 where: short stacking energy: -156.330 Base-Backbone interact. energy: -0.005 local terms energy: -156.363157 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -557.691505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.691505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.817197 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -150.697 Base-Backbone interact. energy: -0.001 local terms energy: -150.870255 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -548.156649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.156649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.496880 (E_RNA) where: Base-Base interactions energy: -401.833 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.001 local terms energy: -146.662594 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -535.262774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.262774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.594439 (E_RNA) where: Base-Base interactions energy: -405.157 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.125 local terms energy: -130.312172 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -45.362 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: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -508.029189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.029189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.698912 (E_RNA) where: Base-Base interactions energy: -380.949 where: short stacking energy: -138.524 Base-Backbone interact. energy: -0.068 local terms energy: -130.118425 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -467.736616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.736616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.313659 (E_RNA) where: Base-Base interactions energy: -349.601 where: short stacking energy: -119.034 Base-Backbone interact. energy: 0.623 local terms energy: -121.335774 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -599.393131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.393131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.538095 (E_RNA) where: Base-Base interactions energy: -435.821 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.001 local terms energy: -163.716237 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -592.658535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.658535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.764783 (E_RNA) where: Base-Base interactions energy: -429.892 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.001 local terms energy: -162.872411 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.701 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: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -576.796840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.186041 (E_RNA) where: Base-Base interactions energy: -421.040 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.001 local terms energy: -156.145271 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -576.050609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.050609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.199317 (E_RNA) where: Base-Base interactions energy: -416.176 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.010 local terms energy: -160.013236 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -570.662743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.662743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.013481 (E_RNA) where: Base-Base interactions energy: -416.766 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.292 local terms energy: -153.956050 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -568.854850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.854850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.979134 (E_RNA) where: Base-Base interactions energy: -412.829 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.002 local terms energy: -156.148665 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -554.486637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.486637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.750133 (E_RNA) where: Base-Base interactions energy: -404.792 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.006 local terms energy: -149.952292 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -49.517 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: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -531.602184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.602184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.984443 (E_RNA) where: Base-Base interactions energy: -396.616 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.276 local terms energy: -137.252859 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -536.110390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.110390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.361092 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -145.519 Base-Backbone interact. energy: 0.295 local terms energy: -146.434034 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -466.636272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.636272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.202136 (E_RNA) where: Base-Base interactions energy: -350.102 where: short stacking energy: -139.046 Base-Backbone interact. energy: 0.430 local terms energy: -120.530503 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -598.791359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.791359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.930000 (E_RNA) where: Base-Base interactions energy: -428.268 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.001 local terms energy: -170.661820 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.016 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: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -588.845749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.845749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.973174 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.020 local terms energy: -162.288387 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -51.996 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: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -588.452445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.452445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.653896 (E_RNA) where: Base-Base interactions energy: -422.275 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.000 local terms energy: -166.379109 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -49.494 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: 106 Temperature: 1.050000 Total energy: -575.333005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.333005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.596675 (E_RNA) where: Base-Base interactions energy: -422.154 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.005 local terms energy: -153.436955 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -563.429007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.429007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.631562 (E_RNA) where: Base-Base interactions energy: -408.973 where: short stacking energy: -152.471 Base-Backbone interact. energy: -0.003 local terms energy: -155.061380 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -557.450948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.450948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.653269 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.002 local terms energy: -146.453984 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -47.303 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: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -533.476898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.476898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.851522 (E_RNA) where: Base-Base interactions energy: -402.281 where: short stacking energy: -149.999 Base-Backbone interact. energy: 0.164 local terms energy: -134.646394 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -566.388772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.388772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.668131 (E_RNA) where: Base-Base interactions energy: -419.637 where: short stacking energy: -161.234 Base-Backbone interact. energy: -0.000 local terms energy: -147.030944 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -473.174257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.174257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.715113 (E_RNA) where: Base-Base interactions energy: -355.671 where: short stacking energy: -129.757 Base-Backbone interact. energy: 2.699 local terms energy: -122.743378 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -522.569301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.569301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.412073 (E_RNA) where: Base-Base interactions energy: -385.502 where: short stacking energy: -146.218 Base-Backbone interact. energy: -0.006 local terms energy: -137.904219 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -593.051997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.051997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.496985 (E_RNA) where: Base-Base interactions energy: -426.001 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.125 local terms energy: -167.371039 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -594.324364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.324364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.749934 (E_RNA) where: Base-Base interactions energy: -428.541 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.001 local terms energy: -166.208526 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -588.272127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.272127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.446547 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.009 local terms energy: -162.919434 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.556 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: 107 Temperature: 1.050000 Total energy: -570.266463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.266463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.609331 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -159.099 Base-Backbone interact. energy: 0.267 local terms energy: -162.424863 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.343 (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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -574.746279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.746279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.989255 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.002 local terms energy: -148.639450 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -51.571 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -547.250720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.250720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.905332 (E_RNA) where: Base-Base interactions energy: -402.635 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.001 local terms energy: -145.270129 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -535.371684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.371684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.431507 (E_RNA) where: Base-Base interactions energy: -402.122 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.022 local terms energy: -134.358735 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -543.503722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.503722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.148362 (E_RNA) where: Base-Base interactions energy: -389.789 where: short stacking energy: -147.660 Base-Backbone interact. energy: -0.001 local terms energy: -154.358331 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -50.132 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: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -465.899468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.899468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.456842 (E_RNA) where: Base-Base interactions energy: -347.704 where: short stacking energy: -130.656 Base-Backbone interact. energy: 0.095 local terms energy: -121.759935 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -551.194584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.194584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.932428 (E_RNA) where: Base-Base interactions energy: -392.092 where: short stacking energy: -148.141 Base-Backbone interact. energy: -0.009 local terms energy: -159.831413 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -606.931932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.931932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.156448 (E_RNA) where: Base-Base interactions energy: -438.220 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.048 local terms energy: -168.888828 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -51.802 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: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -588.407415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.407415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.734139 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.001 local terms energy: -159.915763 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -50.762 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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -589.403837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.403837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.030041 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.001 local terms energy: -156.683177 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.626 (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: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -579.134220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.134220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.379117 (E_RNA) where: Base-Base interactions energy: -421.712 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.001 local terms energy: -157.666070 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -50.871 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: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -574.181446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.181446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.496231 (E_RNA) where: Base-Base interactions energy: -420.725 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.001 local terms energy: -153.769631 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -47.241 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: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -554.400434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.400434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.579308 (E_RNA) where: Base-Base interactions energy: -408.123 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.128 local terms energy: -146.328534 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -551.731257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.731257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.092815 (E_RNA) where: Base-Base interactions energy: -396.760 where: short stacking energy: -146.229 Base-Backbone interact. energy: 0.534 local terms energy: -156.297280 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -549.421830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.744755 (E_RNA) where: Base-Base interactions energy: -408.903 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.001 local terms energy: -140.841203 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -540.422331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.422331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.482521 (E_RNA) where: Base-Base interactions energy: -384.060 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.346 local terms energy: -157.076471 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -451.082643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.082643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.440762 (E_RNA) where: Base-Base interactions energy: -323.820 where: short stacking energy: -131.639 Base-Backbone interact. energy: 0.608 local terms energy: -134.228339 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -598.879935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.879935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.172473 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.000 local terms energy: -165.533800 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -592.755144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.755144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.952185 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.009 local terms energy: -163.208658 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -50.937 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: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -582.915815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.915815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.296141 (E_RNA) where: Base-Base interactions energy: -427.657 where: short stacking energy: -166.580 Base-Backbone interact. energy: 0.172 local terms energy: -155.811357 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -51.439 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: 109 Temperature: 1.050000 Total energy: -583.387542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.387542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.585069 (E_RNA) where: Base-Base interactions energy: -418.063 where: short stacking energy: -168.201 Base-Backbone interact. energy: -0.000 local terms energy: -165.522228 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -569.220909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.220909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.203096 (E_RNA) where: Base-Base interactions energy: -410.323 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.001 local terms energy: -159.880017 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -560.765839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.765839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.092904 (E_RNA) where: Base-Base interactions energy: -403.836 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.034 local terms energy: -157.223120 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -50.256 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: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -545.929915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.929915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.397608 (E_RNA) where: Base-Base interactions energy: -402.535 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.044 local terms energy: -143.818409 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -48.547 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: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -555.506159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.506159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.172624 (E_RNA) where: Base-Base interactions energy: -407.146 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.012 local terms energy: -149.015515 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.977 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: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -553.402935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.402935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.493028 (E_RNA) where: Base-Base interactions energy: -410.904 where: short stacking energy: -158.178 Base-Backbone interact. energy: -0.000 local terms energy: -142.588402 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -49.392 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: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -454.990625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.990625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.553459 (E_RNA) where: Base-Base interactions energy: -333.414 where: short stacking energy: -123.773 Base-Backbone interact. energy: 0.289 local terms energy: -123.750858 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -599.348076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.576835 (E_RNA) where: Base-Base interactions energy: -429.259 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.001 local terms energy: -170.316611 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -587.279455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.279455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.540186 (E_RNA) where: Base-Base interactions energy: -430.540 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.009 local terms energy: -156.991681 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -52.122 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -589.542254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.542254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.836270 (E_RNA) where: Base-Base interactions energy: -425.826 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.001 local terms energy: -164.008954 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -585.401729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.401729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.687584 (E_RNA) where: Base-Base interactions energy: -426.521 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.010 local terms energy: -159.157239 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -49.275 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: 110 Temperature: 1.100000 Total energy: -567.492201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.492201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.837659 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.013 local terms energy: -151.094381 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -47.411 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -556.346804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.346804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.680572 (E_RNA) where: Base-Base interactions energy: -408.693 where: short stacking energy: -157.332 Base-Backbone interact. energy: 0.579 local terms energy: -148.566952 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -546.741323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.741323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.050036 (E_RNA) where: Base-Base interactions energy: -401.502 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.050 local terms energy: -145.497889 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -44.879 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: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -538.039414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.039414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.345073 (E_RNA) where: Base-Base interactions energy: -392.415 where: short stacking energy: -152.450 Base-Backbone interact. energy: -0.296 local terms energy: -145.634518 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -45.213 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: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -482.695903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.695903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.013113 (E_RNA) where: Base-Base interactions energy: -361.471 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.328 local terms energy: -122.213759 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -529.187810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.187810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.939108 (E_RNA) where: Base-Base interactions energy: -389.980 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.001 local terms energy: -139.957531 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -599.147224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.147224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.170092 (E_RNA) where: Base-Base interactions energy: -434.564 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.000 local terms energy: -164.606040 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -50.096 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -589.015910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.015910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.347638 (E_RNA) where: Base-Base interactions energy: -432.295 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.000 local terms energy: -157.052019 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.992 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: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -599.771629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.771629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.946582 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.289 local terms energy: -162.774851 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.175 (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: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -579.573389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.573389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.812130 (E_RNA) where: Base-Base interactions energy: -417.929 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.000 local terms energy: -161.882432 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -50.867 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: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -572.797667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.797667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.183917 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.291 local terms energy: -157.622741 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -554.697210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.697210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.316260 (E_RNA) where: Base-Base interactions energy: -398.312 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.282 local terms energy: -156.722424 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -47.924 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: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -556.735380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.735380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.345865 (E_RNA) where: Base-Base interactions energy: -409.007 where: short stacking energy: -152.806 Base-Backbone interact. energy: -0.215 local terms energy: -148.124279 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -49.050 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: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -537.752108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.752108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.144425 (E_RNA) where: Base-Base interactions energy: -403.816 where: short stacking energy: -155.432 Base-Backbone interact. energy: 1.232 local terms energy: -135.560432 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -48.074 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: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -500.304528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.304528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.483144 (E_RNA) where: Base-Base interactions energy: -369.739 where: short stacking energy: -138.275 Base-Backbone interact. energy: 6.655 local terms energy: -137.399577 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -40.194 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: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -519.413322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.413322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.137178 (E_RNA) where: Base-Base interactions energy: -394.850 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.066 local terms energy: -125.221116 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -605.920450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.920450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.119618 (E_RNA) where: Base-Base interactions energy: -438.738 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.000 local terms energy: -167.381507 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -584.841750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.841750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.007003 (E_RNA) where: Base-Base interactions energy: -428.001 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.003 local terms energy: -157.002935 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -573.497120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.497120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.006045 (E_RNA) where: Base-Base interactions energy: -412.656 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.001 local terms energy: -161.348846 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -581.659308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.659308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.746586 (E_RNA) where: Base-Base interactions energy: -418.173 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.001 local terms energy: -163.752075 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -554.339586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.339586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.916724 (E_RNA) where: Base-Base interactions energy: -411.629 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.009 local terms energy: -143.278697 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -49.342 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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -560.494785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.494785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.757551 (E_RNA) where: Base-Base interactions energy: -423.788 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.002 local terms energy: -136.967611 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -555.374287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.374287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.859996 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.001 local terms energy: -140.631758 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -543.901684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.901684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.156771 (E_RNA) where: Base-Base interactions energy: -410.234 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.002 local terms energy: -133.921087 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -537.561306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.561306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.781636 (E_RNA) where: Base-Base interactions energy: -388.519 where: short stacking energy: -147.366 Base-Backbone interact. energy: -0.013 local terms energy: -149.250254 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -48.518 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: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -477.092077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.092077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.289386 (E_RNA) where: Base-Base interactions energy: -349.971 where: short stacking energy: -125.396 Base-Backbone interact. energy: -0.491 local terms energy: -129.654201 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -597.005523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.005523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.222678 (E_RNA) where: Base-Base interactions energy: -429.611 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.003 local terms energy: -167.608747 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -585.182236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.182236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.566584 (E_RNA) where: Base-Base interactions energy: -416.535 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.123 local terms energy: -168.908579 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -579.855395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.855395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.285111 (E_RNA) where: Base-Base interactions energy: -426.690 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.001 local terms energy: -153.594380 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -48.861 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: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -578.668351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.668351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.967836 (E_RNA) where: Base-Base interactions energy: -420.048 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.002 local terms energy: -159.304361 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -566.395816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.395816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.573860 (E_RNA) where: Base-Base interactions energy: -411.683 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.018 local terms energy: -154.872638 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -562.496012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.496012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.566456 (E_RNA) where: Base-Base interactions energy: -414.343 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.003 local terms energy: -148.246900 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -558.423404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.423404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754145 (E_RNA) where: Base-Base interactions energy: -416.949 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.001 local terms energy: -141.803893 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -538.602462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.602462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.333109 (E_RNA) where: Base-Base interactions energy: -389.946 where: short stacking energy: -151.516 Base-Backbone interact. energy: -0.006 local terms energy: -149.381232 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -526.447187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.447187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.776963 (E_RNA) where: Base-Base interactions energy: -387.933 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.039 local terms energy: -138.805130 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -48.163 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: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -465.621560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.621560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.203633 (E_RNA) where: Base-Base interactions energy: -341.329 where: short stacking energy: -135.232 Base-Backbone interact. energy: 1.401 local terms energy: -134.275837 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 8.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -594.783033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.783033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.169142 (E_RNA) where: Base-Base interactions energy: -431.202 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.004 local terms energy: -163.964041 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -583.806193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.806193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.990225 (E_RNA) where: Base-Base interactions energy: -437.592 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.001 local terms energy: -147.017582 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -581.934151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.934151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.244516 (E_RNA) where: Base-Base interactions energy: -422.398 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.003 local terms energy: -159.844088 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -581.750594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.750594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.045164 (E_RNA) where: Base-Base interactions energy: -425.362 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.002 local terms energy: -156.681915 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.633 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: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -566.666910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.666910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.884418 (E_RNA) where: Base-Base interactions energy: -418.411 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.007 local terms energy: -149.362869 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -561.608057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.608057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.780431 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.002 local terms energy: -149.238745 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -558.037194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.037194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.195661 (E_RNA) where: Base-Base interactions energy: -413.625 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.017 local terms energy: -144.553758 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -48.714 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -531.537301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.537301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.200069 (E_RNA) where: Base-Base interactions energy: -400.882 where: short stacking energy: -149.771 Base-Backbone interact. energy: 2.243 local terms energy: -133.561580 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -462.207449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.207449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.848299 (E_RNA) where: Base-Base interactions energy: -350.409 where: short stacking energy: -125.685 Base-Backbone interact. energy: -0.126 local terms energy: -118.313689 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -9.700 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -525.930483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.930483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.395354 (E_RNA) where: Base-Base interactions energy: -388.994 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.002 local terms energy: -137.400005 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -47.682 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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -598.742987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.742987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866192 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.000 local terms energy: -165.825745 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -594.365188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.365188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.422057 (E_RNA) where: Base-Base interactions energy: -434.633 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.002 local terms energy: -159.786635 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -49.333 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: 115 Temperature: 1.000000 Total energy: -581.056724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.056724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.488843 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.001 local terms energy: -157.607228 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -570.387250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.387250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.483660 (E_RNA) where: Base-Base interactions energy: -422.553 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.001 local terms energy: -147.929856 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -565.491966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.491966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.660351 (E_RNA) where: Base-Base interactions energy: -418.917 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.002 local terms energy: -148.058251 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -567.287917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.287917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.479971 (E_RNA) where: Base-Base interactions energy: -417.269 where: short stacking energy: -166.186 Base-Backbone interact. energy: 0.791 local terms energy: -151.001570 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -48.253 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: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -553.360859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.360859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.732544 (E_RNA) where: Base-Base interactions energy: -401.653 where: short stacking energy: -154.678 Base-Backbone interact. energy: -0.003 local terms energy: -152.075710 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -541.873388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.873388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.234775 (E_RNA) where: Base-Base interactions energy: -397.270 where: short stacking energy: -147.153 Base-Backbone interact. energy: -0.319 local terms energy: -144.646140 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -46.854 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: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -483.197022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.197022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.196270 (E_RNA) where: Base-Base interactions energy: -366.739 where: short stacking energy: -136.611 Base-Backbone interact. energy: -0.213 local terms energy: -119.244134 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -532.400671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.400671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.784538 (E_RNA) where: Base-Base interactions energy: -386.332 where: short stacking energy: -140.359 Base-Backbone interact. energy: -0.014 local terms energy: -146.438336 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -45.485 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: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -601.761362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.761362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.039416 (E_RNA) where: Base-Base interactions energy: -437.431 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.000 local terms energy: -164.608332 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -589.305498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.305498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.384715 (E_RNA) where: Base-Base interactions energy: -431.315 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.000 local terms energy: -158.069331 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -583.576601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.576601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.740206 (E_RNA) where: Base-Base interactions energy: -415.820 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.002 local terms energy: -167.918485 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -568.961520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.961520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.122341 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.001 local terms energy: -149.754526 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -47.540 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: 116 Temperature: 1.100000 Total energy: -577.435479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.435479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.741263 (E_RNA) where: Base-Base interactions energy: -426.621 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.124 local terms energy: -151.119908 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -562.947138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.947138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.393949 (E_RNA) where: Base-Base interactions energy: -396.086 where: short stacking energy: -148.874 Base-Backbone interact. energy: -0.436 local terms energy: -166.872030 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -537.549018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.549018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.558102 (E_RNA) where: Base-Base interactions energy: -407.323 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.074 local terms energy: -130.161831 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -547.617054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.617054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.885332 (E_RNA) where: Base-Base interactions energy: -411.879 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.001 local terms energy: -136.230642 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -530.815545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.815545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.423184 (E_RNA) where: Base-Base interactions energy: -390.795 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.004 local terms energy: -140.624279 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -46.775 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: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -531.213154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.213154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.848536 (E_RNA) where: Base-Base interactions energy: -389.727 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.003 local terms energy: -142.118458 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -45.727 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: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -600.385736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.385736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.445290 (E_RNA) where: Base-Base interactions energy: -431.480 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.001 local terms energy: -168.964945 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -590.616433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.616433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.800181 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.002 local terms energy: -161.859012 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -583.231083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.231083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.087005 (E_RNA) where: Base-Base interactions energy: -422.375 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.047 local terms energy: -161.664713 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -51.152 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: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -574.486634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.486634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.672533 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -169.823 Base-Backbone interact. energy: -0.589 local terms energy: -142.447595 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -50.896 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: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -556.563363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.563363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.772585 (E_RNA) where: Base-Base interactions energy: -416.879 where: short stacking energy: -165.057 Base-Backbone interact. energy: -0.043 local terms energy: -139.851258 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -552.606425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.606425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.728548 (E_RNA) where: Base-Base interactions energy: -407.698 where: short stacking energy: -149.519 Base-Backbone interact. energy: -0.295 local terms energy: -144.735167 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -557.629326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.795264 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.015 local terms energy: -149.953589 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -549.852909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.852909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.427929 (E_RNA) where: Base-Base interactions energy: -402.131 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.011 local terms energy: -148.286361 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -539.222249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.222249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.468447 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.000 local terms energy: -145.042143 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -520.807547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.807547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.078226 (E_RNA) where: Base-Base interactions energy: -390.823 where: short stacking energy: -148.337 Base-Backbone interact. energy: -0.006 local terms energy: -130.249992 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -598.064616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.064616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.360661 (E_RNA) where: Base-Base interactions energy: -425.425 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.000 local terms energy: -172.935588 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -584.081908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.081908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.223420 (E_RNA) where: Base-Base interactions energy: -435.605 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.001 local terms energy: -148.616723 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -585.445315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.445315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.794611 (E_RNA) where: Base-Base interactions energy: -430.499 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.001 local terms energy: -155.983866 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -572.587908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.587908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.859370 (E_RNA) where: Base-Base interactions energy: -412.731 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.001 local terms energy: -161.127893 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -565.810493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.810493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.575006 (E_RNA) where: Base-Base interactions energy: -419.011 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.004 local terms energy: -147.559882 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -568.896925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.896925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.266820 (E_RNA) where: Base-Base interactions energy: -416.071 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.003 local terms energy: -153.192552 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -561.769244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.769244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.953932 (E_RNA) where: Base-Base interactions energy: -415.864 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.002 local terms energy: -147.126219 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -558.380275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.380275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.573297 (E_RNA) where: Base-Base interactions energy: -402.160 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.004 local terms energy: -156.409671 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -551.536481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.536481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.986331 (E_RNA) where: Base-Base interactions energy: -399.834 where: short stacking energy: -147.743 Base-Backbone interact. energy: -0.001 local terms energy: -152.152093 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -531.501646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.501646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.115902 (E_RNA) where: Base-Base interactions energy: -388.344 where: short stacking energy: -149.366 Base-Backbone interact. energy: -0.015 local terms energy: -143.757231 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -47.899 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: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -597.802135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.802135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.201638 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.004 local terms energy: -158.105315 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -590.155307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.451427 (E_RNA) where: Base-Base interactions energy: -430.305 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.008 local terms energy: -160.173780 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -580.995317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.995317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.131023 (E_RNA) where: Base-Base interactions energy: -424.568 where: short stacking energy: -166.281 Base-Backbone interact. energy: -0.041 local terms energy: -156.521692 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.289 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: 119 Temperature: 1.050000 Total energy: -577.200862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.200862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.411451 (E_RNA) where: Base-Base interactions energy: -419.633 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.001 local terms energy: -157.777484 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -571.308153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.308153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.598071 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.001 local terms energy: -151.422734 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.290 (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: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -565.802790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.802790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.961772 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.004 local terms energy: -142.305914 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.733 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -542.001494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.001494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.417027 (E_RNA) where: Base-Base interactions energy: -408.809 where: short stacking energy: -162.499 Base-Backbone interact. energy: -0.013 local terms energy: -133.595518 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -46.430 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: 119 Temperature: 1.250000 Total energy: -556.458920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.458920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.870442 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.001 local terms energy: -148.627155 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -546.931109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.931109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.701390 (E_RNA) where: Base-Base interactions energy: -406.543 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.001 local terms energy: -141.157587 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -524.295624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.295624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.843057 (E_RNA) where: Base-Base interactions energy: -386.435 where: short stacking energy: -149.012 Base-Backbone interact. energy: -0.002 local terms energy: -138.405094 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -46.988 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: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -600.518916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.518916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.617606 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.002 local terms energy: -166.504787 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -51.847 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: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -587.220629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.220629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.343124 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.001 local terms energy: -158.695502 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -577.513484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.513484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.781330 (E_RNA) where: Base-Base interactions energy: -418.898 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.001 local terms energy: -158.883148 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -571.410654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.410654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.696627 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.007 local terms energy: -154.043275 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -567.770591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.770591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.054529 (E_RNA) where: Base-Base interactions energy: -412.915 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.002 local terms energy: -155.396718 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -578.542981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.542981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.877805 (E_RNA) where: Base-Base interactions energy: -415.899 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.014 local terms energy: -164.366640 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -558.399183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.399183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.853675 (E_RNA) where: Base-Base interactions energy: -407.822 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.002 local terms energy: -151.029509 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -547.306047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.306047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.455102 (E_RNA) where: Base-Base interactions energy: -397.966 where: short stacking energy: -149.264 Base-Backbone interact. energy: -0.498 local terms energy: -148.991030 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -543.010023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.010023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.354567 (E_RNA) where: Base-Base interactions energy: -398.553 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.003 local terms energy: -144.799230 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.904 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: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -537.203185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.203185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.086364 (E_RNA) where: Base-Base interactions energy: -389.674 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.575 local terms energy: -147.837351 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -48.457 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: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -603.659923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.659923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.812645 (E_RNA) where: Base-Base interactions energy: -439.525 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.004 local terms energy: -164.283522 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -584.549607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.549607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.763774 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.001 local terms energy: -162.361902 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -582.867950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.867950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.038412 (E_RNA) where: Base-Base interactions energy: -426.488 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.008 local terms energy: -156.542725 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -49.016 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -574.495470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.495470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.592424 (E_RNA) where: Base-Base interactions energy: -417.101 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.001 local terms energy: -158.986304 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -575.575237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.575237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.052050 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.224 local terms energy: -160.942217 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -51.018 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: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -580.581403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.581403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.816153 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.000 local terms energy: -157.904079 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -560.479356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.479356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.240303 (E_RNA) where: Base-Base interactions energy: -403.536 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.293 local terms energy: -157.790348 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -554.853934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.853934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.200431 (E_RNA) where: Base-Base interactions energy: -395.668 where: short stacking energy: -146.491 Base-Backbone interact. energy: 0.249 local terms energy: -159.781437 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -47.963 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: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -542.408214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.408214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.846326 (E_RNA) where: Base-Base interactions energy: -391.991 where: short stacking energy: -146.912 Base-Backbone interact. energy: -0.001 local terms energy: -150.854942 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -50.022 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: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -555.068042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.068042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.890077 (E_RNA) where: Base-Base interactions energy: -413.755 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.292 local terms energy: -141.842964 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -606.293414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.293414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.604896 (E_RNA) where: Base-Base interactions energy: -435.357 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.001 local terms energy: -171.246580 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -593.447615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.447615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.573943 (E_RNA) where: Base-Base interactions energy: -428.310 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.004 local terms energy: -165.259709 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -51.076 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -588.880132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.880132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.519834 (E_RNA) where: Base-Base interactions energy: -434.560 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.435 local terms energy: -155.408306 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -581.233897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.233897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.723480 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.000 local terms energy: -155.010202 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -50.283 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: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -582.454961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.454961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.713546 (E_RNA) where: Base-Base interactions energy: -423.052 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.000 local terms energy: -159.661350 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -564.885110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.885110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.297236 (E_RNA) where: Base-Base interactions energy: -417.015 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.000 local terms energy: -148.281430 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -560.119955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.119955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.258713 (E_RNA) where: Base-Base interactions energy: -410.722 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.323 local terms energy: -149.213757 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -542.709493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.709493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.211726 (E_RNA) where: Base-Base interactions energy: -401.259 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.067 local terms energy: -141.885538 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -45.108 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: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -547.158089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.158089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.177236 (E_RNA) where: Base-Base interactions energy: -397.341 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.008 local terms energy: -150.827747 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -50.385 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: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -541.373441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.373441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.597187 (E_RNA) where: Base-Base interactions energy: -404.772 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.001 local terms energy: -136.823664 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.511 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: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -590.589581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.589581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.694598 (E_RNA) where: Base-Base interactions energy: -428.064 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.003 local terms energy: -162.627029 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -49.674 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -601.622558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.622558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.810324 (E_RNA) where: Base-Base interactions energy: -439.264 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.001 local terms energy: -162.545707 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -50.600 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: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -590.457077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.457077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.900340 (E_RNA) where: Base-Base interactions energy: -425.585 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.001 local terms energy: -165.315190 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -582.060899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.060899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.577674 (E_RNA) where: Base-Base interactions energy: -423.749 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.023 local terms energy: -158.805459 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -569.605112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.605112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.851188 (E_RNA) where: Base-Base interactions energy: -421.904 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.002 local terms energy: -147.945012 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -557.285745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.285745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.022787 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.036 local terms energy: -142.881734 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -47.388 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: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -552.637780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.637780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.191436 (E_RNA) where: Base-Base interactions energy: -404.261 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.488 local terms energy: -148.442472 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -49.192 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: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -560.943492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.943492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.291884 (E_RNA) where: Base-Base interactions energy: -415.841 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.259 local terms energy: -145.192096 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -543.418651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.418651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.836738 (E_RNA) where: Base-Base interactions energy: -406.213 where: short stacking energy: -155.492 Base-Backbone interact. energy: 0.861 local terms energy: -138.484784 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -537.996045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.996045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.463547 (E_RNA) where: Base-Base interactions energy: -394.137 where: short stacking energy: -149.441 Base-Backbone interact. energy: -0.006 local terms energy: -144.320140 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -599.828834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.828834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.019175 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.001 local terms energy: -166.684176 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -588.460165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.460165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.569071 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.002 local terms energy: -167.032375 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.567 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: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -580.376748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.376748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.673097 (E_RNA) where: Base-Base interactions energy: -422.000 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.002 local terms energy: -158.670656 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -578.515071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.515071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.956172 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.017 local terms energy: -167.801529 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -571.028736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.028736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.386515 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.013 local terms energy: -161.631308 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -558.565713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.565713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.593776 (E_RNA) where: Base-Base interactions energy: -420.363 where: short stacking energy: -157.891 Base-Backbone interact. energy: 0.422 local terms energy: -138.653366 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -47.241 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: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -562.682391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.682391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.793159 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.001 local terms energy: -147.150111 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -548.806585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.806585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.088629 (E_RNA) where: Base-Base interactions energy: -400.485 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.163 local terms energy: -148.440406 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -49.889 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: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -544.343749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.343749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.473388 (E_RNA) where: Base-Base interactions energy: -403.043 where: short stacking energy: -157.386 Base-Backbone interact. energy: -0.291 local terms energy: -142.139278 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -48.480 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: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -539.409045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.409045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.682345 (E_RNA) where: Base-Base interactions energy: -396.935 where: short stacking energy: -154.830 Base-Backbone interact. energy: 0.948 local terms energy: -143.695724 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -49.378 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -598.749710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.749710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.975591 (E_RNA) where: Base-Base interactions energy: -441.357 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.001 local terms energy: -157.617799 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.478 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: 125 Temperature: 0.950000 Total energy: -578.428031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.428031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.539463 (E_RNA) where: Base-Base interactions energy: -426.195 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.001 local terms energy: -152.343210 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -578.012417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.012417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.396060 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.006 local terms energy: -165.816272 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -576.590357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.590357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.657714 (E_RNA) where: Base-Base interactions energy: -422.186 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.211 local terms energy: -154.260899 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -50.833 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: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -578.352777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.352777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.456482 (E_RNA) where: Base-Base interactions energy: -418.784 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.004 local terms energy: -159.669047 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -49.669 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -563.657517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.657517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.936821 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.012 local terms energy: -149.836922 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -52.255 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: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -550.033110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.033110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.246004 (E_RNA) where: Base-Base interactions energy: -404.355 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.042 local terms energy: -145.849009 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -46.901 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: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -566.291331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.291331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.781238 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.001 local terms energy: -152.225170 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -50.575 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: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -542.128397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.128397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.604913 (E_RNA) where: Base-Base interactions energy: -394.080 where: short stacking energy: -150.521 Base-Backbone interact. energy: -0.001 local terms energy: -149.248386 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -539.160983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.160983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.695288 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.255 local terms energy: -134.417609 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -595.199658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.199658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.548980 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.001 local terms energy: -165.847054 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -49.698 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: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -593.116720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.340852 (E_RNA) where: Base-Base interactions energy: -432.775 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.001 local terms energy: -160.565173 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -50.702 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: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -579.379283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.379283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.751443 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.143 local terms energy: -162.994359 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -571.034884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.034884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.282689 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.002 local terms energy: -146.872525 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -572.416132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.416132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.566763 (E_RNA) where: Base-Base interactions energy: -419.045 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.001 local terms energy: -153.520992 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -553.001646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.001646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081798 (E_RNA) where: Base-Base interactions energy: -397.945 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.002 local terms energy: -155.134976 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -47.752 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: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -568.139957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.139957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.412767 (E_RNA) where: Base-Base interactions energy: -414.646 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.002 local terms energy: -153.764329 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -50.240 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: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -538.817058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.817058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.179977 (E_RNA) where: Base-Base interactions energy: -393.826 where: short stacking energy: -146.534 Base-Backbone interact. energy: -0.437 local terms energy: -144.917176 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -549.905693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.905693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.264162 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.008 local terms energy: -148.443726 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -545.578153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.578153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.050761 (E_RNA) where: Base-Base interactions energy: -406.543 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.011 local terms energy: -139.496123 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -49.468 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -594.991651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.991651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.209382 (E_RNA) where: Base-Base interactions energy: -427.107 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.043 local terms energy: -168.059783 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -51.941 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: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -583.271481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.271481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.420323 (E_RNA) where: Base-Base interactions energy: -423.000 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.001 local terms energy: -160.419456 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -49.795 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: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -578.812588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.812588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.951050 (E_RNA) where: Base-Base interactions energy: -419.443 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.156 local terms energy: -159.351701 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -575.517396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.517396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.572626 (E_RNA) where: Base-Base interactions energy: -416.172 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.001 local terms energy: -159.399047 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -568.806563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.806563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.724383 (E_RNA) where: Base-Base interactions energy: -414.127 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.002 local terms energy: -155.595375 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -573.133889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.133889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.461687 (E_RNA) where: Base-Base interactions energy: -424.807 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.041 local terms energy: -148.613319 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -51.147 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: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -561.683625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.683625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.289583 (E_RNA) where: Base-Base interactions energy: -407.604 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.001 local terms energy: -154.683978 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -50.538 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: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -542.912596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.912596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.036173 (E_RNA) where: Base-Base interactions energy: -409.753 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.246 local terms energy: -133.037306 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -48.226 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: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -538.303512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.303512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.372448 (E_RNA) where: Base-Base interactions energy: -402.911 where: short stacking energy: -146.530 Base-Backbone interact. energy: -0.056 local terms energy: -138.484755 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -540.705982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.705982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.454687 (E_RNA) where: Base-Base interactions energy: -398.373 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.310 local terms energy: -142.772085 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -597.087381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.087381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.194384 (E_RNA) where: Base-Base interactions energy: -439.049 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.001 local terms energy: -158.144420 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -592.164403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.164403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.460067 (E_RNA) where: Base-Base interactions energy: -427.244 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.150 local terms energy: -165.066405 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -48.528 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: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -577.169127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.169127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.807859 (E_RNA) where: Base-Base interactions energy: -421.313 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.002 local terms energy: -156.492961 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -577.352933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.352933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.623249 (E_RNA) where: Base-Base interactions energy: -418.307 where: short stacking energy: -155.791 Base-Backbone interact. energy: 0.335 local terms energy: -159.651423 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -570.818140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.818140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.422700 (E_RNA) where: Base-Base interactions energy: -418.009 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.007 local terms energy: -153.406468 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -49.206 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: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -573.934008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.934008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.126719 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.034 local terms energy: -160.271407 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -52.410 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: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -553.707015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.707015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.672171 (E_RNA) where: Base-Base interactions energy: -405.362 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.001 local terms energy: -149.309666 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -544.274790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.274790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.632398 (E_RNA) where: Base-Base interactions energy: -402.902 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.001 local terms energy: -141.729617 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -47.931 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: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -507.414708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.414708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.377365 (E_RNA) where: Base-Base interactions energy: -376.281 where: short stacking energy: -136.687 Base-Backbone interact. energy: -0.001 local terms energy: -135.095316 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -521.763296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.763296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.976134 (E_RNA) where: Base-Base interactions energy: -389.463 where: short stacking energy: -149.525 Base-Backbone interact. energy: 0.123 local terms energy: -132.636253 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -46.069 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: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -600.262060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.262060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.333672 (E_RNA) where: Base-Base interactions energy: -440.379 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.003 local terms energy: -159.952176 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -50.187 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: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -589.292522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.292522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.454669 (E_RNA) where: Base-Base interactions energy: -424.133 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.001 local terms energy: -165.320869 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -580.413326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.413326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.673405 (E_RNA) where: Base-Base interactions energy: -416.725 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.001 local terms energy: -163.947874 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -577.046872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.046872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.594107 (E_RNA) where: Base-Base interactions energy: -415.125 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.046 local terms energy: -162.422592 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -50.784 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: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -566.243565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.243565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.835623 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.001 local terms energy: -142.071594 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -562.154924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.154924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.328634 (E_RNA) where: Base-Base interactions energy: -420.612 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.001 local terms energy: -141.715440 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -47.518 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: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -566.504458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.504458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.631770 (E_RNA) where: Base-Base interactions energy: -415.790 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.000 local terms energy: -150.840840 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -50.840 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: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -540.939466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.939466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.659728 (E_RNA) where: Base-Base interactions energy: -400.250 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.003 local terms energy: -141.407005 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -536.759411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.759411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.028586 (E_RNA) where: Base-Base interactions energy: -401.673 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.002 local terms energy: -135.353942 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.350 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: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -531.368637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.368637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.025089 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.005 local terms energy: -132.214896 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -597.247959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.247959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.920063 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.239 local terms energy: -171.616034 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -35.341 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -588.226848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.226848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.303179 (E_RNA) where: Base-Base interactions energy: -424.359 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.004 local terms energy: -163.940013 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -48.250 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: 130 Temperature: 1.000000 Total energy: -594.607436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.607436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.717093 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.041 local terms energy: -163.704426 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -48.669 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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -575.110634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.110634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.283574 (E_RNA) where: Base-Base interactions energy: -426.079 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.597 local terms energy: -148.607944 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -562.512206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.512206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.629102 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.003 local terms energy: -146.374406 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.863 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: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -563.689045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.689045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.043041 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.294 local terms energy: -155.404453 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -49.634 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: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -540.454801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.454801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.839841 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -156.276 Base-Backbone interact. energy: 1.984 local terms energy: -144.645435 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -558.262165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.262165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.371169 (E_RNA) where: Base-Base interactions energy: -423.420 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.006 local terms energy: -134.945185 where: bonds (distance) C4'-P energy: -8.892 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -46.261 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: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -545.554515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.554515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.894741 (E_RNA) where: Base-Base interactions energy: -402.875 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.003 local terms energy: -143.016048 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.912 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: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -525.783937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.783937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.399451 (E_RNA) where: Base-Base interactions energy: -377.738 where: short stacking energy: -147.985 Base-Backbone interact. energy: 0.017 local terms energy: -149.678756 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 1.616 (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: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -601.748125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.748125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.912910 (E_RNA) where: Base-Base interactions energy: -427.603 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.006 local terms energy: -174.303636 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -592.595158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.595158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.638559 (E_RNA) where: Base-Base interactions energy: -430.597 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.001 local terms energy: -162.041046 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -50.321 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: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -587.077722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.077722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.215691 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.001 local terms energy: -155.413366 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.521 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: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -581.525280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.525280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.782074 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.001 local terms energy: -152.283373 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.942 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: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -564.597578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.597578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.814089 (E_RNA) where: Base-Base interactions energy: -415.750 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.044 local terms energy: -149.140060 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -560.669640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.669640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.830337 (E_RNA) where: Base-Base interactions energy: -410.697 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.007 local terms energy: -151.674524 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -553.931715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.931715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.329464 (E_RNA) where: Base-Base interactions energy: -417.277 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.042 local terms energy: -137.011066 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -48.713 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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -545.938448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.938448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.733892 (E_RNA) where: Base-Base interactions energy: -395.752 where: short stacking energy: -152.467 Base-Backbone interact. energy: -0.002 local terms energy: -150.980399 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -542.942550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.942550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.087017 (E_RNA) where: Base-Base interactions energy: -399.977 where: short stacking energy: -144.541 Base-Backbone interact. energy: -0.005 local terms energy: -143.645967 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -527.986584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.986584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.156996 (E_RNA) where: Base-Base interactions energy: -397.477 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.007 local terms energy: -134.233005 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -600.747820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.747820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.920683 (E_RNA) where: Base-Base interactions energy: -438.795 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.002 local terms energy: -162.146288 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.173 (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: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -591.852545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.852545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974850 (E_RNA) where: Base-Base interactions energy: -424.936 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.001 local terms energy: -167.037729 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -579.158090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.158090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.353047 (E_RNA) where: Base-Base interactions energy: -426.538 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.006 local terms energy: -152.809480 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -579.618673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.618673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.084309 (E_RNA) where: Base-Base interactions energy: -416.185 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.291 local terms energy: -163.608991 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -48.942 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: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -562.410306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.410306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.958664 (E_RNA) where: Base-Base interactions energy: -412.923 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.001 local terms energy: -151.385453 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -553.065122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.065122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.403352 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.001 local terms energy: -142.137139 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -554.520718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.520718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.602545 (E_RNA) where: Base-Base interactions energy: -408.814 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.001 local terms energy: -145.787285 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -536.511281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.511281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.367400 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.003 local terms energy: -132.414285 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -47.529 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: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -520.266750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.266750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.091028 (E_RNA) where: Base-Base interactions energy: -386.503 where: short stacking energy: -149.855 Base-Backbone interact. energy: -0.007 local terms energy: -134.580919 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -47.535 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: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -541.486091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.486091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.644056 (E_RNA) where: Base-Base interactions energy: -400.518 where: short stacking energy: -152.058 Base-Backbone interact. energy: -0.003 local terms energy: -141.123547 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -48.215 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: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -597.397357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.397357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.499676 (E_RNA) where: Base-Base interactions energy: -430.767 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.001 local terms energy: -168.065594 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -594.151308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.151308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.355462 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.000 local terms energy: -166.794154 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -588.487162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.487162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.767672 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.002 local terms energy: -160.350586 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -49.301 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: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -570.498130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.851133 (E_RNA) where: Base-Base interactions energy: -415.368 where: short stacking energy: -155.291 Base-Backbone interact. energy: -0.000 local terms energy: -155.482396 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -560.238543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.238543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.582322 (E_RNA) where: Base-Base interactions energy: -411.983 where: short stacking energy: -154.279 Base-Backbone interact. energy: -0.002 local terms energy: -148.596961 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -555.488759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.488759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.730026 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.042 local terms energy: -141.487079 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.213 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: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -561.971169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.971169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.565882 (E_RNA) where: Base-Base interactions energy: -414.997 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.001 local terms energy: -147.568683 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -564.653715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.653715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.846055 (E_RNA) where: Base-Base interactions energy: -414.780 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.001 local terms energy: -150.064924 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -48.116 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: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -541.779798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.779798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.209629 (E_RNA) where: Base-Base interactions energy: -399.024 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.001 local terms energy: -143.184687 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -49.948 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: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -539.172047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.172047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.604407 (E_RNA) where: Base-Base interactions energy: -401.948 where: short stacking energy: -154.454 Base-Backbone interact. energy: -0.007 local terms energy: -137.649595 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -607.744631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.744631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.924314 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.000 local terms energy: -169.166256 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -50.167 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -585.290250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.290250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.803350 (E_RNA) where: Base-Base interactions energy: -417.969 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.002 local terms energy: -168.373535 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -591.441523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.441523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.672939 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.000 local terms energy: -163.027191 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -51.254 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: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -583.353327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.887793 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.007 local terms energy: -161.725657 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -51.710 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: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -563.001411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.278320 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -160.021 Base-Backbone interact. energy: 0.237 local terms energy: -143.519837 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -50.568 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: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -572.653848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.653848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.759167 (E_RNA) where: Base-Base interactions energy: -417.262 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.001 local terms energy: -155.496986 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -561.983392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.983392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.205929 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.010 local terms energy: -144.222742 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -49.360 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: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -538.252766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.252766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.513752 (E_RNA) where: Base-Base interactions energy: -393.658 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.007 local terms energy: -144.848706 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -535.973978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.973978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.414451 (E_RNA) where: Base-Base interactions energy: -404.464 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.023 local terms energy: -131.927366 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -48.485 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: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -538.199768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.199768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.828840 (E_RNA) where: Base-Base interactions energy: -379.705 where: short stacking energy: -142.273 Base-Backbone interact. energy: -0.052 local terms energy: -159.072597 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -600.987944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.987944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.050931 (E_RNA) where: Base-Base interactions energy: -435.435 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.001 local terms energy: -165.615659 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -583.612499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.612499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.794862 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.010 local terms energy: -158.494898 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -581.962946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.962946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.272543 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.003 local terms energy: -167.967341 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -567.393762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.393762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.657973 (E_RNA) where: Base-Base interactions energy: -412.498 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.002 local terms energy: -155.157814 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -46.789 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: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -575.167607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.167607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.414267 (E_RNA) where: Base-Base interactions energy: -415.012 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.004 local terms energy: -160.398692 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -50.476 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: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -560.300966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.300966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.832723 (E_RNA) where: Base-Base interactions energy: -411.051 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.003 local terms energy: -149.778623 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -554.780214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.780214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.082538 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.004 local terms energy: -145.863613 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -555.810406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.810406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.340290 (E_RNA) where: Base-Base interactions energy: -400.791 where: short stacking energy: -150.059 Base-Backbone interact. energy: -0.002 local terms energy: -155.547672 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.548 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: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -549.091576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.091576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.304917 (E_RNA) where: Base-Base interactions energy: -410.579 where: short stacking energy: -155.094 Base-Backbone interact. energy: -0.002 local terms energy: -138.723748 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -525.613093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.613093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.122365 (E_RNA) where: Base-Base interactions energy: -385.079 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.003 local terms energy: -143.499043 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -604.720053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.720053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.066255 (E_RNA) where: Base-Base interactions energy: -440.163 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.001 local terms energy: -164.902280 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -589.264613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.264613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.431369 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.001 local terms energy: -161.754810 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -591.140187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.140187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.366517 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.001 local terms energy: -154.376554 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -570.498476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.812679 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.122 local terms energy: -150.683258 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -565.419054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.419054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.933811 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -162.161 Base-Backbone interact. energy: -0.159 local terms energy: -145.536466 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -566.565856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.565856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.603069 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.001 local terms energy: -151.003704 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -559.762405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.762405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.515238 (E_RNA) where: Base-Base interactions energy: -409.736 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.001 local terms energy: -150.777682 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -550.928839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.928839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.141766 (E_RNA) where: Base-Base interactions energy: -414.128 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.002 local terms energy: -137.011511 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -47.322 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: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -546.481465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.481465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.661494 (E_RNA) where: Base-Base interactions energy: -393.400 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.280 local terms energy: -154.564934 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -539.373904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.373904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.543080 (E_RNA) where: Base-Base interactions energy: -397.737 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.367 local terms energy: -141.439490 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -49.394 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: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -605.956453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.956453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.173608 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.003 local terms energy: -171.695445 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -53.033 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -586.136434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.136434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.349560 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -164.437 Base-Backbone interact. energy: -0.000 local terms energy: -156.383581 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -50.120 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: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -584.097184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.097184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.470086 (E_RNA) where: Base-Base interactions energy: -427.130 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.005 local terms energy: -157.422962 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -570.902913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.902913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.186663 (E_RNA) where: Base-Base interactions energy: -414.816 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.001 local terms energy: -156.369386 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -566.789935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.789935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.401917 (E_RNA) where: Base-Base interactions energy: -411.480 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.001 local terms energy: -155.920254 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -552.692575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.692575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.034212 (E_RNA) where: Base-Base interactions energy: -408.365 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.001 local terms energy: -144.669057 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -563.952330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.952330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.319352 (E_RNA) where: Base-Base interactions energy: -415.155 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.001 local terms energy: -149.163271 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -558.388076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.388076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.927419 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.005 local terms energy: -147.612385 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -47.998 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: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -535.692860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.692860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.313694 (E_RNA) where: Base-Base interactions energy: -402.350 where: short stacking energy: -153.304 Base-Backbone interact. energy: -0.002 local terms energy: -133.961325 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -47.157 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: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -534.830771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.830771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.447406 (E_RNA) where: Base-Base interactions energy: -391.618 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.123 local terms energy: -143.707128 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -598.352271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.352271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.473329 (E_RNA) where: Base-Base interactions energy: -439.332 where: short stacking energy: -173.805 Base-Backbone interact. energy: -0.001 local terms energy: -159.139849 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -49.772 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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -598.251277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.251277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532585 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.001 local terms energy: -164.235527 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -50.661 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: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -587.622321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.622321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.808321 (E_RNA) where: Base-Base interactions energy: -430.581 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.589 local terms energy: -158.359972 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -573.343722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.343722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.481472 (E_RNA) where: Base-Base interactions energy: -422.692 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.001 local terms energy: -150.788621 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -48.862 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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -567.530261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.530261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.919887 (E_RNA) where: Base-Base interactions energy: -405.130 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.001 local terms energy: -162.788714 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -48.331 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: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -558.420323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.420323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.737904 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.002 local terms energy: -151.231095 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -556.915576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.915576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.032949 (E_RNA) where: Base-Base interactions energy: -404.025 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.002 local terms energy: -154.006114 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -47.765 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: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -547.649014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.649014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.724343 (E_RNA) where: Base-Base interactions energy: -398.566 where: short stacking energy: -143.886 Base-Backbone interact. energy: 2.062 local terms energy: -151.220369 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -542.167287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.167287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.396691 (E_RNA) where: Base-Base interactions energy: -390.926 where: short stacking energy: -148.074 Base-Backbone interact. energy: -0.001 local terms energy: -151.469198 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -529.181509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.181509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.034036 (E_RNA) where: Base-Base interactions energy: -390.063 where: short stacking energy: -151.743 Base-Backbone interact. energy: -0.025 local terms energy: -140.055753 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -606.226432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.226432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.323212 (E_RNA) where: Base-Base interactions energy: -432.876 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.001 local terms energy: -173.446757 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -51.599 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: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -592.624883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.624883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.018988 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.001 local terms energy: -166.067010 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -51.572 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: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -588.858831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.858831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.025378 (E_RNA) where: Base-Base interactions energy: -428.279 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.241 local terms energy: -160.505371 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -574.539170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.539170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323880 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.001 local terms energy: -165.057131 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -579.602030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.602030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.901627 (E_RNA) where: Base-Base interactions energy: -417.589 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.001 local terms energy: -162.311440 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -554.292260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.292260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.876730 (E_RNA) where: Base-Base interactions energy: -402.086 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.002 local terms energy: -152.789203 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -554.030375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.030375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.468911 (E_RNA) where: Base-Base interactions energy: -407.136 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.292 local terms energy: -147.041059 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -547.951983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.951983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.275859 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.005 local terms energy: -142.561145 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -51.021 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: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -533.588655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.282272 (E_RNA) where: Base-Base interactions energy: -399.374 where: short stacking energy: -153.731 Base-Backbone interact. energy: 1.209 local terms energy: -136.227151 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -534.982487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.982487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.220871 (E_RNA) where: Base-Base interactions energy: -391.579 where: short stacking energy: -149.943 Base-Backbone interact. energy: -0.017 local terms energy: -143.624582 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -48.694 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: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -603.252763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.252763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.551930 (E_RNA) where: Base-Base interactions energy: -436.402 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.003 local terms energy: -167.146902 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -50.854 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: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -593.684335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.684335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.298469 (E_RNA) where: Base-Base interactions energy: -427.976 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.002 local terms energy: -166.320662 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -581.465203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.465203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664047 (E_RNA) where: Base-Base interactions energy: -424.715 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.042 local terms energy: -156.906627 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -586.840001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.840001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.221478 (E_RNA) where: Base-Base interactions energy: -429.403 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.002 local terms energy: -157.816385 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -52.185 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: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -554.147527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.147527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.334823 (E_RNA) where: Base-Base interactions energy: -419.799 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.283 local terms energy: -134.252034 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -49.268 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: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -559.934294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.934294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.356558 (E_RNA) where: Base-Base interactions energy: -414.299 where: short stacking energy: -156.922 Base-Backbone interact. energy: 0.602 local terms energy: -146.659033 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -555.263551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.263551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.281300 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.240 local terms energy: -137.089791 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -48.932 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: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -545.143982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.143982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.801441 (E_RNA) where: Base-Base interactions energy: -396.594 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.001 local terms energy: -150.206744 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -543.188891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.188891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.521966 (E_RNA) where: Base-Base interactions energy: -400.565 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.005 local terms energy: -143.502801 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -523.789421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.789421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.055437 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -142.292 Base-Backbone interact. energy: 0.414 local terms energy: -143.889002 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -602.384985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.384985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.693353 (E_RNA) where: Base-Base interactions energy: -442.226 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.122 local terms energy: -160.345007 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -51.354 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: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -583.425093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.425093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.519938 (E_RNA) where: Base-Base interactions energy: -421.903 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.001 local terms energy: -161.616063 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -26.290 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: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -588.118605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.118605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.342269 (E_RNA) where: Base-Base interactions energy: -416.072 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.002 local terms energy: -172.341564 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.224 (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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -576.517026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.517026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898561 (E_RNA) where: Base-Base interactions energy: -422.656 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.000 local terms energy: -154.241891 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -49.110 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: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -567.449361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.449361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.866060 (E_RNA) where: Base-Base interactions energy: -413.736 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.001 local terms energy: -154.129123 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -575.521906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.521906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.634063 (E_RNA) where: Base-Base interactions energy: -431.022 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.009 local terms energy: -144.603451 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -47.247 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: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -553.742506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.742506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.325523 (E_RNA) where: Base-Base interactions energy: -415.759 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.240 local terms energy: -138.326200 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -531.616945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.616945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.205829 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.016 local terms energy: -130.313203 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -46.872 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: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -564.319983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.319983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.917026 (E_RNA) where: Base-Base interactions energy: -403.932 where: short stacking energy: -153.963 Base-Backbone interact. energy: -0.001 local terms energy: -161.109521 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -520.852361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.852361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.989155 (E_RNA) where: Base-Base interactions energy: -382.424 where: short stacking energy: -146.002 Base-Backbone interact. energy: 0.789 local terms energy: -140.354604 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -599.454031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.454031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.716018 (E_RNA) where: Base-Base interactions energy: -432.526 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.004 local terms energy: -167.186019 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -590.578622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.578622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.964981 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.198 local terms energy: -164.562443 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -585.128983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.128983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.355816 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.001 local terms energy: -168.195417 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -578.270106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.270106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.523115 (E_RNA) where: Base-Base interactions energy: -416.364 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.001 local terms energy: -162.157555 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -50.214 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: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -559.482710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.482710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.632842 (E_RNA) where: Base-Base interactions energy: -407.922 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.126 local terms energy: -151.585161 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -49.341 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: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -562.869865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.869865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.082443 (E_RNA) where: Base-Base interactions energy: -411.659 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.041 local terms energy: -152.854232 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -562.032257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.032257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.309369 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.001 local terms energy: -147.832707 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -50.426 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: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -546.278403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.278403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.608671 (E_RNA) where: Base-Base interactions energy: -409.504 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.474 local terms energy: -136.630630 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -47.603 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: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -544.450253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.450253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.025960 (E_RNA) where: Base-Base interactions energy: -403.976 where: short stacking energy: -154.618 Base-Backbone interact. energy: -0.041 local terms energy: -141.008763 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -533.080894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.080894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.577318 (E_RNA) where: Base-Base interactions energy: -396.168 where: short stacking energy: -151.087 Base-Backbone interact. energy: -0.001 local terms energy: -138.019586 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -600.923344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.923344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.017118 (E_RNA) where: Base-Base interactions energy: -433.034 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.001 local terms energy: -167.981937 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -593.261780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.261780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.278312 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.001 local terms energy: -167.462603 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -583.028552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.028552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.129173 (E_RNA) where: Base-Base interactions energy: -420.729 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.001 local terms energy: -162.399072 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -571.838322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.838322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.108226 (E_RNA) where: Base-Base interactions energy: -420.938 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.003 local terms energy: -151.167776 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -568.581646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.581646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.691909 (E_RNA) where: Base-Base interactions energy: -416.867 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.001 local terms energy: -151.824390 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.286 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: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -561.140195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.140195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.538006 (E_RNA) where: Base-Base interactions energy: -401.658 where: short stacking energy: -148.337 Base-Backbone interact. energy: -0.001 local terms energy: -159.879051 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -550.975910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.975910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.345891 (E_RNA) where: Base-Base interactions energy: -410.083 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.006 local terms energy: -141.256752 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -550.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.105456 (E_RNA) where: Base-Base interactions energy: -410.862 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.001 local terms energy: -140.242585 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -540.574873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.574873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.902047 (E_RNA) where: Base-Base interactions energy: -399.064 where: short stacking energy: -146.825 Base-Backbone interact. energy: -0.216 local terms energy: -141.622274 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -501.328740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.328740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.905924 (E_RNA) where: Base-Base interactions energy: -388.004 where: short stacking energy: -149.437 Base-Backbone interact. energy: -0.255 local terms energy: -115.646965 where: bonds (distance) C4'-P energy: -9.444 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -596.103999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.103999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.252015 (E_RNA) where: Base-Base interactions energy: -427.162 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.001 local terms energy: -169.088958 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -51.199 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: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -589.407950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.407950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.108350 (E_RNA) where: Base-Base interactions energy: -431.710 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.001 local terms energy: -159.157349 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -587.342529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.342529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.965327 (E_RNA) where: Base-Base interactions energy: -424.795 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.002 local terms energy: -163.545932 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.623 (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: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -567.825523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.825523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.095923 (E_RNA) where: Base-Base interactions energy: -413.337 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.003 local terms energy: -154.756711 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -570.301833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.301833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.472590 (E_RNA) where: Base-Base interactions energy: -423.654 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.003 local terms energy: -146.814798 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -570.177046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.177046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403606 (E_RNA) where: Base-Base interactions energy: -426.363 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.011 local terms energy: -144.029306 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -49.822 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: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -546.164187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.164187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.305529 (E_RNA) where: Base-Base interactions energy: -406.671 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.011 local terms energy: -139.622991 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -49.837 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: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -542.762865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.762865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.091531 (E_RNA) where: Base-Base interactions energy: -395.958 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.583 local terms energy: -146.550272 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -531.659099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.659099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.790898 (E_RNA) where: Base-Base interactions energy: -391.392 where: short stacking energy: -149.210 Base-Backbone interact. energy: -0.004 local terms energy: -140.394917 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -43.278 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: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -527.086051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.086051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.964314 (E_RNA) where: Base-Base interactions energy: -389.599 where: short stacking energy: -146.504 Base-Backbone interact. energy: -0.002 local terms energy: -143.837560 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -601.526109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.526109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.029060 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.587 local terms energy: -171.036892 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -52.151 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: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -592.761634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.761634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.994577 (E_RNA) where: Base-Base interactions energy: -427.400 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.002 local terms energy: -165.593282 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.313 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: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -584.583662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.583662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860051 (E_RNA) where: Base-Base interactions energy: -428.607 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.026 local terms energy: -156.227247 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -572.578157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.627923 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.001 local terms energy: -150.614218 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -569.713820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.713820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.278702 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.003 local terms energy: -154.318993 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -568.585238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.585238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.298447 (E_RNA) where: Base-Base interactions energy: -414.860 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.001 local terms energy: -154.438071 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -547.878584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.878584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.194136 (E_RNA) where: Base-Base interactions energy: -392.156 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.010 local terms energy: -156.028623 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -529.757299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.757299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.173191 (E_RNA) where: Base-Base interactions energy: -386.119 where: short stacking energy: -141.079 Base-Backbone interact. energy: -0.004 local terms energy: -144.050624 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -534.443205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.443205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.755148 (E_RNA) where: Base-Base interactions energy: -400.789 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.001 local terms energy: -133.965225 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -46.248 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: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -517.411963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.411963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.773411 (E_RNA) where: Base-Base interactions energy: -383.482 where: short stacking energy: -148.529 Base-Backbone interact. energy: -0.126 local terms energy: -135.991229 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -592.631947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.631947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.746471 (E_RNA) where: Base-Base interactions energy: -422.269 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.159 local terms energy: -170.370793 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -52.593 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -588.737799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.737799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.011299 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -163.716 Base-Backbone interact. energy: -0.000 local terms energy: -156.263875 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -579.194306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.194306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.697080 (E_RNA) where: Base-Base interactions energy: -423.643 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.001 local terms energy: -156.052838 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.684 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: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -581.067413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.067413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.415475 (E_RNA) where: Base-Base interactions energy: -422.596 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.002 local terms energy: -158.817262 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -50.077 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: 146 Temperature: 1.100000 Total energy: -569.819551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.819551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.984473 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.002 local terms energy: -155.155230 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -557.268288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.268288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.745817 (E_RNA) where: Base-Base interactions energy: -410.600 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.123 local terms energy: -147.023186 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -47.641 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: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -546.599629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.599629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.086340 (E_RNA) where: Base-Base interactions energy: -408.593 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.004 local terms energy: -138.489159 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -45.841 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: 146 Temperature: 1.250000 Total energy: -553.883679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.883679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.475569 (E_RNA) where: Base-Base interactions energy: -405.401 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.001 local terms energy: -149.073353 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -529.789200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.789200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.616306 (E_RNA) where: Base-Base interactions energy: -396.220 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.137 local terms energy: -139.539684 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.280 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -503.479439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.479439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.224289 (E_RNA) where: Base-Base interactions energy: -368.188 where: short stacking energy: -143.305 Base-Backbone interact. energy: -0.004 local terms energy: -138.032535 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -596.537191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.537191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.672749 (E_RNA) where: Base-Base interactions energy: -439.724 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.001 local terms energy: -156.947052 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -594.704642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.704642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.866032 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.001 local terms energy: -163.069896 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -592.399453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.399453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.793166 (E_RNA) where: Base-Base interactions energy: -429.454 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.000 local terms energy: -163.338859 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -576.013525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.013525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.118613 (E_RNA) where: Base-Base interactions energy: -426.702 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.241 local terms energy: -149.175835 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -578.306592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.306592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.417075 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.008 local terms energy: -157.741927 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.331 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: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -568.617357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.617357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.851633 (E_RNA) where: Base-Base interactions energy: -414.062 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.122 local terms energy: -154.667725 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -50.634 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: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -553.769994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.769994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.015456 (E_RNA) where: Base-Base interactions energy: -412.882 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.013 local terms energy: -141.119769 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -48.222 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: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -540.587937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.587937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.107274 (E_RNA) where: Base-Base interactions energy: -400.067 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.001 local terms energy: -141.539786 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -545.630186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.630186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.255964 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -158.165 Base-Backbone interact. energy: -0.007 local terms energy: -157.038555 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -534.846067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.846067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.819754 (E_RNA) where: Base-Base interactions energy: -399.329 where: short stacking energy: -151.942 Base-Backbone interact. energy: 1.195 local terms energy: -137.684994 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -593.782175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.782175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.089146 (E_RNA) where: Base-Base interactions energy: -433.063 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.004 local terms energy: -161.023051 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -51.939 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: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -589.455527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.455527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.682818 (E_RNA) where: Base-Base interactions energy: -423.396 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.000 local terms energy: -166.286440 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -579.489513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.489513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.684604 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.290 local terms energy: -151.613898 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -571.887961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.512196 (E_RNA) where: Base-Base interactions energy: -412.814 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.282 local terms energy: -159.415776 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -49.885 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: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -568.438734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.438734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.843610 (E_RNA) where: Base-Base interactions energy: -422.737 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.001 local terms energy: -146.105579 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -51.228 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: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -564.696698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.696698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.061090 (E_RNA) where: Base-Base interactions energy: -411.859 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.007 local terms energy: -153.194770 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -547.681828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.681828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.257482 (E_RNA) where: Base-Base interactions energy: -407.329 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.043 local terms energy: -141.350666 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.576 (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: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -555.179391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.179391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.377349 (E_RNA) where: Base-Base interactions energy: -400.666 where: short stacking energy: -151.029 Base-Backbone interact. energy: -0.241 local terms energy: -154.793046 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -527.789666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.789666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.995338 (E_RNA) where: Base-Base interactions energy: -394.995 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.004 local terms energy: -135.150701 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -531.676357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.676357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.039280 (E_RNA) where: Base-Base interactions energy: -386.081 where: short stacking energy: -145.042 Base-Backbone interact. energy: 0.271 local terms energy: -146.228904 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -48.596 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: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -598.201112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.201112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.341435 (E_RNA) where: Base-Base interactions energy: -439.934 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.000 local terms energy: -158.407411 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -597.481275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.481275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.903595 (E_RNA) where: Base-Base interactions energy: -439.994 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.000 local terms energy: -157.908884 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -587.013140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.013140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.279513 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.001 local terms energy: -153.209080 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -48.376 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: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -577.981439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.981439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.090931 (E_RNA) where: Base-Base interactions energy: -425.154 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.001 local terms energy: -152.935566 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -581.913922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.913922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.140258 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -153.328 Base-Backbone interact. energy: -0.001 local terms energy: -167.504975 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -562.951822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.951822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.208952 (E_RNA) where: Base-Base interactions energy: -409.340 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.003 local terms energy: -153.865826 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -52.119 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: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -560.439004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.439004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.765376 (E_RNA) where: Base-Base interactions energy: -409.850 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.141 local terms energy: -151.426947 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -548.132799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.132799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.340520 (E_RNA) where: Base-Base interactions energy: -411.446 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.013 local terms energy: -138.539695 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -525.159039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.159039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.992918 (E_RNA) where: Base-Base interactions energy: -384.329 where: short stacking energy: -146.318 Base-Backbone interact. energy: -0.012 local terms energy: -143.651972 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -525.581076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.581076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.052523 (E_RNA) where: Base-Base interactions energy: -383.594 where: short stacking energy: -147.558 Base-Backbone interact. energy: -0.003 local terms energy: -142.456352 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -46.512 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: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -606.732083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.732083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.961394 (E_RNA) where: Base-Base interactions energy: -434.663 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.280 local terms energy: -172.018178 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.265 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: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -585.621081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.621081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.926697 (E_RNA) where: Base-Base interactions energy: -430.453 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.002 local terms energy: -155.471053 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -48.713 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: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -581.588362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.588362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.855720 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.001 local terms energy: -154.517679 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.659 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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -579.005099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.301890 (E_RNA) where: Base-Base interactions energy: -423.253 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.003 local terms energy: -156.045812 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -49.182 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: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -572.132156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.132156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.838965 (E_RNA) where: Base-Base interactions energy: -416.328 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.217 local terms energy: -156.294092 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -570.085521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.085521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.671776 (E_RNA) where: Base-Base interactions energy: -405.336 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.000 local terms energy: -165.335196 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -554.237696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.237696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.968250 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -164.720 Base-Backbone interact. energy: 0.003 local terms energy: -138.833579 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -534.969280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.969280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.399827 (E_RNA) where: Base-Base interactions energy: -406.008 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.008 local terms energy: -129.384015 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -533.008639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.008639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.187354 (E_RNA) where: Base-Base interactions energy: -403.216 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.075 local terms energy: -130.896692 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -538.869093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.869093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.266548 (E_RNA) where: Base-Base interactions energy: -397.911 where: short stacking energy: -147.706 Base-Backbone interact. energy: 1.892 local terms energy: -144.134803 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -599.997543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.997543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.082592 (E_RNA) where: Base-Base interactions energy: -434.902 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.002 local terms energy: -166.500820 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -596.934679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.934679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979614 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.280 local terms energy: -163.004216 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -582.231309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.231309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.515941 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.000 local terms energy: -156.970431 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -49.293 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: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -570.127257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.127257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.566963 (E_RNA) where: Base-Base interactions energy: -409.947 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.176 local terms energy: -160.443961 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -49.350 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: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -570.439137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.439137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.568903 (E_RNA) where: Base-Base interactions energy: -421.982 where: short stacking energy: -160.754 Base-Backbone interact. energy: -0.002 local terms energy: -148.585729 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -49.070 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: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -565.186176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.186176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.970389 (E_RNA) where: Base-Base interactions energy: -415.458 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.122 local terms energy: -150.390998 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -48.186 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: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -555.408401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.408401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.947937 (E_RNA) where: Base-Base interactions energy: -409.051 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.284 local terms energy: -146.613854 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -543.759825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.759825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.928297 (E_RNA) where: Base-Base interactions energy: -407.621 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.007 local terms energy: -136.300344 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -515.632028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.632028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.286828 (E_RNA) where: Base-Base interactions energy: -383.863 where: short stacking energy: -146.929 Base-Backbone interact. energy: -0.005 local terms energy: -136.525368 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -536.820471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.820471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.105486 (E_RNA) where: Base-Base interactions energy: -397.754 where: short stacking energy: -149.555 Base-Backbone interact. energy: -0.001 local terms energy: -139.503288 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -593.777328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.777328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.851555 (E_RNA) where: Base-Base interactions energy: -434.020 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.123 local terms energy: -159.708754 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -50.898 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: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -588.753609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.753609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.887700 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.001 local terms energy: -162.887382 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -585.705772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.705772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.179787 (E_RNA) where: Base-Base interactions energy: -435.274 where: short stacking energy: -169.301 Base-Backbone interact. energy: 0.647 local terms energy: -151.552850 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -574.534697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.534697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.725824 (E_RNA) where: Base-Base interactions energy: -424.561 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.158 local terms energy: -150.006548 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -50.109 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: 152 Temperature: 1.100000 Total energy: -563.269361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.269361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.941501 (E_RNA) where: Base-Base interactions energy: -417.789 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.575 local terms energy: -145.577190 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.149 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: 152 Temperature: 1.150000 Total energy: -560.458753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.458753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.915789 (E_RNA) where: Base-Base interactions energy: -412.828 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.157 local terms energy: -147.931047 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -551.778668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.778668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.611335 (E_RNA) where: Base-Base interactions energy: -397.449 where: short stacking energy: -149.558 Base-Backbone interact. energy: -0.214 local terms energy: -154.947900 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -537.153428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.153428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.638592 (E_RNA) where: Base-Base interactions energy: -392.094 where: short stacking energy: -151.445 Base-Backbone interact. energy: -0.008 local terms energy: -145.536766 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -546.176809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.176809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.752141 (E_RNA) where: Base-Base interactions energy: -404.615 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.021 local terms energy: -142.322612 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -516.234563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.234563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.951449 (E_RNA) where: Base-Base interactions energy: -382.508 where: short stacking energy: -151.203 Base-Backbone interact. energy: -0.004 local terms energy: -134.883359 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -600.391663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.391663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.057073 (E_RNA) where: Base-Base interactions energy: -429.968 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.605 local terms energy: -170.483306 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -597.042192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.042192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.391082 (E_RNA) where: Base-Base interactions energy: -432.536 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.002 local terms energy: -164.853508 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.226 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: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -572.709191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.709191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951478 (E_RNA) where: Base-Base interactions energy: -413.136 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.002 local terms energy: -159.813007 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -581.293953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.293953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.537644 (E_RNA) where: Base-Base interactions energy: -419.311 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.001 local terms energy: -162.225539 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -564.495781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.495781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.570449 (E_RNA) where: Base-Base interactions energy: -417.024 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.001 local terms energy: -147.544821 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -551.602624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.602624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.930235 (E_RNA) where: Base-Base interactions energy: -406.328 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.002 local terms energy: -145.599351 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -564.331651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.687568 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.594 local terms energy: -149.768938 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -549.341661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.341661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.609125 (E_RNA) where: Base-Base interactions energy: -408.383 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.075 local terms energy: -141.752346 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -553.567699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.567699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.027895 (E_RNA) where: Base-Base interactions energy: -417.742 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.001 local terms energy: -136.284528 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -524.637043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.637043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.178662 (E_RNA) where: Base-Base interactions energy: -381.344 where: short stacking energy: -137.970 Base-Backbone interact. energy: -0.128 local terms energy: -143.706513 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -602.339718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.339718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.437203 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.002 local terms energy: -163.334240 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -51.793 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: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -595.359309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.359309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.684514 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.001 local terms energy: -162.795636 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.931 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: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -591.583854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.583854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.940773 (E_RNA) where: Base-Base interactions energy: -437.339 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.120 local terms energy: -154.481845 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -51.023 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: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -567.257450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.257450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.434370 (E_RNA) where: Base-Base interactions energy: -405.712 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.247 local terms energy: -161.475241 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -46.249 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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -568.020949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.020949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.045045 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.001 local terms energy: -155.288118 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -559.731252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.731252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.930975 (E_RNA) where: Base-Base interactions energy: -422.128 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.002 local terms energy: -137.801245 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -48.163 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: 154 Temperature: 1.200000 Total energy: -540.106159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.106159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.640678 (E_RNA) where: Base-Base interactions energy: -395.926 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.002 local terms energy: -144.712952 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -551.012519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.012519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.435186 (E_RNA) where: Base-Base interactions energy: -402.096 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.006 local terms energy: -149.332682 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -535.445500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.445500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.799688 (E_RNA) where: Base-Base interactions energy: -399.492 where: short stacking energy: -152.042 Base-Backbone interact. energy: -0.004 local terms energy: -137.947274 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -543.211866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.211866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.498014 (E_RNA) where: Base-Base interactions energy: -399.937 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.001 local terms energy: -143.560315 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -596.901392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.901392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.961795 (E_RNA) where: Base-Base interactions energy: -431.601 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.002 local terms energy: -165.358950 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -585.275899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.275899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.431475 (E_RNA) where: Base-Base interactions energy: -424.719 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.013 local terms energy: -160.700373 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.269 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: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -583.945009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.945009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.452681 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -160.091 Base-Backbone interact. energy: -0.000 local terms energy: -169.216456 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -582.153197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.153197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.331808 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.001 local terms energy: -158.970590 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -553.218638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.572684 (E_RNA) where: Base-Base interactions energy: -412.285 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.013 local terms energy: -142.424048 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -561.601766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.601766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.858930 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.003 local terms energy: -138.073543 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -48.412 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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -552.757460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.757460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.133018 (E_RNA) where: Base-Base interactions energy: -405.299 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.002 local terms energy: -147.832584 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -541.923696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.923696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.527424 (E_RNA) where: Base-Base interactions energy: -394.386 where: short stacking energy: -145.365 Base-Backbone interact. energy: -0.004 local terms energy: -148.137264 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.112 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: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -531.558414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.558414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.948129 (E_RNA) where: Base-Base interactions energy: -390.454 where: short stacking energy: -145.515 Base-Backbone interact. energy: -0.031 local terms energy: -141.463614 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -536.077645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.077645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.439223 (E_RNA) where: Base-Base interactions energy: -398.983 where: short stacking energy: -150.922 Base-Backbone interact. energy: 3.123 local terms energy: -140.578536 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -49.045 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: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -605.924476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.924476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.282488 (E_RNA) where: Base-Base interactions energy: -440.380 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.001 local terms energy: -165.901815 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -586.827662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.827662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.981681 (E_RNA) where: Base-Base interactions energy: -432.320 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.001 local terms energy: -154.660412 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -579.271412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.271412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.970816 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.001 local terms energy: -150.337487 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -583.929734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.929734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.252636 (E_RNA) where: Base-Base interactions energy: -416.117 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.003 local terms energy: -168.132816 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -33.238 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -568.360407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.360407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.478300 (E_RNA) where: Base-Base interactions energy: -427.174 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.002 local terms energy: -141.741836 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -568.902642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.902642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.160879 (E_RNA) where: Base-Base interactions energy: -422.058 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.006 local terms energy: -147.317567 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.258 (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: 156 Temperature: 1.200000 Total energy: -558.635108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.635108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.951766 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -150.879 Base-Backbone interact. energy: -0.011 local terms energy: -152.391408 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -545.587604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.587604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.963658 (E_RNA) where: Base-Base interactions energy: -402.174 where: short stacking energy: -150.237 Base-Backbone interact. energy: -0.046 local terms energy: -143.744032 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -45.923 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: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -529.193201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.193201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.855164 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.007 local terms energy: -142.603802 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -48.481 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: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -538.934241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.934241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.339021 (E_RNA) where: Base-Base interactions energy: -388.784 where: short stacking energy: -145.474 Base-Backbone interact. energy: -0.010 local terms energy: -150.544979 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -47.540 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: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -603.368129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.504613 (E_RNA) where: Base-Base interactions energy: -434.316 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.042 local terms energy: -169.146506 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -592.221452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.221452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.285643 (E_RNA) where: Base-Base interactions energy: -428.857 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.001 local terms energy: -163.428250 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -48.947 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: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -591.418467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.418467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.686960 (E_RNA) where: Base-Base interactions energy: -429.585 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.001 local terms energy: -162.100879 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -579.104032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.104032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.510680 (E_RNA) where: Base-Base interactions energy: -421.633 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.001 local terms energy: -157.876199 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -51.117 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: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -566.362089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.362089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.585505 (E_RNA) where: Base-Base interactions energy: -416.152 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.588 local terms energy: -150.400470 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -562.122753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.122753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.360724 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -162.091 Base-Backbone interact. energy: -0.001 local terms energy: -142.575443 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -49.414 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: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -554.962235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.962235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.179853 (E_RNA) where: Base-Base interactions energy: -418.442 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.002 local terms energy: -136.735429 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -546.639433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.639433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.848500 (E_RNA) where: Base-Base interactions energy: -397.693 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.002 local terms energy: -149.152687 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -45.418 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: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -538.274470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.274470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.583750 (E_RNA) where: Base-Base interactions energy: -384.621 where: short stacking energy: -146.709 Base-Backbone interact. energy: -0.006 local terms energy: -153.956714 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -49.815 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: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -529.713063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.713063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.851009 (E_RNA) where: Base-Base interactions energy: -401.844 where: short stacking energy: -154.161 Base-Backbone interact. energy: -0.000 local terms energy: -129.420165 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -11.043 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -599.380580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.380580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.704497 (E_RNA) where: Base-Base interactions energy: -441.301 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.004 local terms energy: -158.400021 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -567.482995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.482995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.361208 (E_RNA) where: Base-Base interactions energy: -413.378 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.002 local terms energy: -154.981285 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -586.075645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.075645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239239 (E_RNA) where: Base-Base interactions energy: -427.783 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.001 local terms energy: -158.455119 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -585.486230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.486230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578929 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.004 local terms energy: -164.694125 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -47.821 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: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -570.865531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.865531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.164323 (E_RNA) where: Base-Base interactions energy: -408.910 where: short stacking energy: -156.919 Base-Backbone interact. energy: -0.050 local terms energy: -162.205122 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -47.218 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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -560.293049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.293049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.656680 (E_RNA) where: Base-Base interactions energy: -404.554 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.000 local terms energy: -156.230509 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -553.166401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.166401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.639366 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.001 local terms energy: -140.593585 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.815 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: 158 Temperature: 1.250000 Total energy: -542.665935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.665935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.047410 (E_RNA) where: Base-Base interactions energy: -396.335 where: short stacking energy: -148.752 Base-Backbone interact. energy: -0.001 local terms energy: -146.711199 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -47.570 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: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -548.219966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.219966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.374734 (E_RNA) where: Base-Base interactions energy: -410.106 where: short stacking energy: -150.606 Base-Backbone interact. energy: -0.001 local terms energy: -139.021856 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -528.086298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.086298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.555763 (E_RNA) where: Base-Base interactions energy: -393.458 where: short stacking energy: -146.017 Base-Backbone interact. energy: 1.605 local terms energy: -136.702962 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -598.559527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.559527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.571179 (E_RNA) where: Base-Base interactions energy: -428.751 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.001 local terms energy: -169.819127 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -51.415 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: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -591.228703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.228703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.308184 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.050 local terms energy: -160.199807 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -570.957628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.957628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.329674 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.001 local terms energy: -147.650800 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -567.075528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.075528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344325 (E_RNA) where: Base-Base interactions energy: -415.318 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.001 local terms energy: -152.025709 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -576.607825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.607825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.989641 (E_RNA) where: Base-Base interactions energy: -419.516 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.000 local terms energy: -157.473210 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -559.625606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.625606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.227038 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.007 local terms energy: -153.286343 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -561.646049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.646049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.907780 (E_RNA) where: Base-Base interactions energy: -413.247 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.001 local terms energy: -148.658890 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -556.979075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.979075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.312144 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -156.291 Base-Backbone interact. energy: -0.049 local terms energy: -148.070761 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -50.436 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: 159 Temperature: 1.300000 Total energy: -519.714338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.714338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.036777 (E_RNA) where: Base-Base interactions energy: -383.964 where: short stacking energy: -141.697 Base-Backbone interact. energy: -0.002 local terms energy: -136.071263 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -46.130 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -531.920694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.920694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.361767 (E_RNA) where: Base-Base interactions energy: -397.921 where: short stacking energy: -145.379 Base-Backbone interact. energy: -0.025 local terms energy: -134.415325 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -48.417 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: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -598.934021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.934021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.543884 (E_RNA) where: Base-Base interactions energy: -431.649 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.239 local terms energy: -167.655544 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -51.408 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: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -592.088345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.088345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.305622 (E_RNA) where: Base-Base interactions energy: -428.792 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.001 local terms energy: -163.512759 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -568.650295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.650295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.778971 (E_RNA) where: Base-Base interactions energy: -418.324 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.018 local terms energy: -150.436969 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -51.196 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: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -564.552165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.552165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.962859 (E_RNA) where: Base-Base interactions energy: -417.609 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.006 local terms energy: -148.670457 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -581.383024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.383024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.460708 (E_RNA) where: Base-Base interactions energy: -416.030 where: short stacking energy: -154.355 Base-Backbone interact. energy: 1.077 local terms energy: -166.507819 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -50.169 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: 160 Temperature: 1.150000 Total energy: -570.432299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.005536 (E_RNA) where: Base-Base interactions energy: -421.031 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.010 local terms energy: -150.205540 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.573 (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: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -559.762586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.762586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.450722 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.005 local terms energy: -151.443402 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -541.980254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.980254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.593100 (E_RNA) where: Base-Base interactions energy: -402.199 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.213 local terms energy: -140.180836 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -525.143672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.143672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.250107 (E_RNA) where: Base-Base interactions energy: -401.888 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.004 local terms energy: -123.357667 where: bonds (distance) C4'-P energy: -10.155 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -47.816 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: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -528.712394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.712394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.821245 (E_RNA) where: Base-Base interactions energy: -411.987 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.010 local terms energy: -116.823942 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -46.533 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: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -597.958354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.984782 (E_RNA) where: Base-Base interactions energy: -430.688 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.001 local terms energy: -167.296154 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -591.247607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.247607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.372479 (E_RNA) where: Base-Base interactions energy: -432.481 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.122 local terms energy: -158.769212 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -580.775111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.775111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.853724 (E_RNA) where: Base-Base interactions energy: -424.165 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.001 local terms energy: -156.687518 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -48.765 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: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -571.660309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.660309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.356088 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.124 local terms energy: -151.963843 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -49.625 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: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -566.636869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.636869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.874942 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.007 local terms energy: -144.197799 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -559.777002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.777002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.315189 (E_RNA) where: Base-Base interactions energy: -401.219 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.003 local terms energy: -159.093165 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -566.417470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.417470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.232993 (E_RNA) where: Base-Base interactions energy: -417.191 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.001 local terms energy: -150.041569 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -552.419841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.419841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.646688 (E_RNA) where: Base-Base interactions energy: -406.893 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.414 local terms energy: -145.339962 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -526.190401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.190401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.059974 (E_RNA) where: Base-Base interactions energy: -393.215 where: short stacking energy: -151.788 Base-Backbone interact. energy: -0.051 local terms energy: -135.502778 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -511.994640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.994640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.395457 (E_RNA) where: Base-Base interactions energy: -387.762 where: short stacking energy: -138.637 Base-Backbone interact. energy: -0.025 local terms energy: -124.608457 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -597.290550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.290550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.677557 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.007 local terms energy: -161.125590 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -51.912 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: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -588.776036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.776036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.904961 (E_RNA) where: Base-Base interactions energy: -434.325 where: short stacking energy: -169.197 Base-Backbone interact. energy: -0.001 local terms energy: -154.579417 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -49.885 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: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -578.158995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.158995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.648102 (E_RNA) where: Base-Base interactions energy: -423.268 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.005 local terms energy: -155.375185 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -47.933 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -577.638786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.747552 (E_RNA) where: Base-Base interactions energy: -418.847 where: short stacking energy: -159.602 Base-Backbone interact. energy: -0.002 local terms energy: -158.898216 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -565.771397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.771397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.084467 (E_RNA) where: Base-Base interactions energy: -420.463 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.001 local terms energy: -146.685353 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -570.647540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.647540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.972268 (E_RNA) where: Base-Base interactions energy: -425.766 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.002 local terms energy: -145.240131 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -554.855153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.855153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.206744 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.045 local terms energy: -150.906340 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -556.996039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.996039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.584116 (E_RNA) where: Base-Base interactions energy: -407.950 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.002 local terms energy: -151.632077 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 2.588 (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: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -522.048822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.048822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.755216 (E_RNA) where: Base-Base interactions energy: -385.701 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.301 local terms energy: -140.990722 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -532.266039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.266039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.422100 (E_RNA) where: Base-Base interactions energy: -390.249 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.003 local terms energy: -142.370599 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -599.423284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.423284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.438377 (E_RNA) where: Base-Base interactions energy: -441.326 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.001 local terms energy: -158.110968 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -573.423466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.423466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.762021 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.002 local terms energy: -152.186571 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.339 (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: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -581.081604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.081604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.369142 (E_RNA) where: Base-Base interactions energy: -429.568 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.001 local terms energy: -151.800209 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.786 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: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -569.109217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.109217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.671548 (E_RNA) where: Base-Base interactions energy: -413.155 where: short stacking energy: -159.704 Base-Backbone interact. energy: -0.005 local terms energy: -156.510973 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -562.724790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.724790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.885614 (E_RNA) where: Base-Base interactions energy: -414.670 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.003 local terms energy: -149.282948 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -555.629031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.629031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.027572 (E_RNA) where: Base-Base interactions energy: -409.526 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.282 local terms energy: -146.219672 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -543.413567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.413567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.093569 (E_RNA) where: Base-Base interactions energy: -403.002 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.002 local terms energy: -141.090307 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -47.682 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: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -530.702931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.702931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.322061 (E_RNA) where: Base-Base interactions energy: -405.529 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.001 local terms energy: -125.792179 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -8.501 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -549.181646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.181646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.497582 (E_RNA) where: Base-Base interactions energy: -398.612 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.004 local terms energy: -150.880870 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -543.166393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.166393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.801401 (E_RNA) where: Base-Base interactions energy: -412.038 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.051 local terms energy: -131.712606 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -45.830 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: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -598.619083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.619083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.761664 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.002 local terms energy: -162.201300 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.405 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: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -589.692633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.692633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.862068 (E_RNA) where: Base-Base interactions energy: -432.266 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.002 local terms energy: -157.838202 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.169 (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: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -567.423268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.423268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.697000 (E_RNA) where: Base-Base interactions energy: -420.379 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.021 local terms energy: -148.483640 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -572.392966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.392966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.699608 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.005 local terms energy: -159.596432 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.481 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: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -565.177427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.177427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.431574 (E_RNA) where: Base-Base interactions energy: -408.611 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.157 local terms energy: -157.166008 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -580.221314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.221314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.494564 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.002 local terms energy: -161.515737 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -548.475688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.475688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.914298 (E_RNA) where: Base-Base interactions energy: -405.963 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.127 local terms energy: -142.824221 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -538.485168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.485168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.331044 (E_RNA) where: Base-Base interactions energy: -402.478 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.157 local terms energy: -137.696237 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 1.846 (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: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -539.599742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.599742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.630352 (E_RNA) where: Base-Base interactions energy: -396.372 where: short stacking energy: -144.420 Base-Backbone interact. energy: -0.098 local terms energy: -143.160299 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -46.055 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: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -518.575758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.575758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.264754 (E_RNA) where: Base-Base interactions energy: -380.659 where: short stacking energy: -137.341 Base-Backbone interact. energy: -0.036 local terms energy: -138.569682 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -595.614939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.614939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795103 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.003 local terms energy: -168.376622 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -48.933 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: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -570.805030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.805030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.976725 (E_RNA) where: Base-Base interactions energy: -422.092 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.006 local terms energy: -148.878154 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -585.499388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.499388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.711541 (E_RNA) where: Base-Base interactions energy: -423.294 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.000 local terms energy: -162.416805 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -50.190 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: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -563.545405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.545405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.933375 (E_RNA) where: Base-Base interactions energy: -413.962 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.124 local terms energy: -149.846920 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -565.849050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.849050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.243958 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.001 local terms energy: -156.261222 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -559.911593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.911593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.143614 (E_RNA) where: Base-Base interactions energy: -415.827 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.044 local terms energy: -144.271886 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -567.152625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.152625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.800671 (E_RNA) where: Base-Base interactions energy: -412.695 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.011 local terms energy: -155.454734 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.648 (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: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -550.129422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.129422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.384756 (E_RNA) where: Base-Base interactions energy: -397.890 where: short stacking energy: -148.112 Base-Backbone interact. energy: -0.157 local terms energy: -152.338004 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -546.592643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.592643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.653437 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.015 local terms energy: -155.744721 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -528.697938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.697938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.900711 (E_RNA) where: Base-Base interactions energy: -399.719 where: short stacking energy: -148.452 Base-Backbone interact. energy: 0.523 local terms energy: -129.704272 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -44.301 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: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -593.144509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.144509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.442834 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.591 local terms energy: -164.810640 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.245 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: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -588.523168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.523168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.891248 (E_RNA) where: Base-Base interactions energy: -429.781 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.008 local terms energy: -159.102290 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -49.712 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -589.598799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.598799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.863056 (E_RNA) where: Base-Base interactions energy: -429.649 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.001 local terms energy: -160.213060 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -561.541003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.541003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.674947 (E_RNA) where: Base-Base interactions energy: -418.118 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.005 local terms energy: -143.551643 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -48.952 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: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -563.368010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.368010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.614316 (E_RNA) where: Base-Base interactions energy: -421.430 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.005 local terms energy: -142.179644 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -48.726 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: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -560.581521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.581521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.827993 (E_RNA) where: Base-Base interactions energy: -406.609 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.001 local terms energy: -154.217607 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -49.252 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -563.189386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.189386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.288778 (E_RNA) where: Base-Base interactions energy: -411.140 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.022 local terms energy: -152.126864 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -49.773 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: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -557.826235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.826235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.113249 (E_RNA) where: Base-Base interactions energy: -411.227 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.002 local terms energy: -148.251171 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -538.628485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.628485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.225182 (E_RNA) where: Base-Base interactions energy: -394.655 where: short stacking energy: -149.340 Base-Backbone interact. energy: -0.043 local terms energy: -144.527145 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -528.251473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.251473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.085333 (E_RNA) where: Base-Base interactions energy: -395.303 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.861 local terms energy: -132.921602 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -48.813 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: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -591.826585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.826585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.013015 (E_RNA) where: Base-Base interactions energy: -435.172 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.000 local terms energy: -156.841074 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -587.100591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.100591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.199827 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.002 local terms energy: -165.561108 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -49.768 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: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -594.207121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.207121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421496 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.001 local terms energy: -161.415702 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -573.287137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.287137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490882 (E_RNA) where: Base-Base interactions energy: -415.849 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.002 local terms energy: -157.640347 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -50.583 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: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -553.221010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.221010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.528575 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -150.558 Base-Backbone interact. energy: -0.006 local terms energy: -146.241036 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -47.154 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: 167 Temperature: 1.150000 Total energy: -565.913864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.913864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.735847 (E_RNA) where: Base-Base interactions energy: -406.493 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.000 local terms energy: -160.242842 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -50.916 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: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -550.808454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.808454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.129810 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.042 local terms energy: -143.016354 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -46.329 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: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -555.817499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.817499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.083873 (E_RNA) where: Base-Base interactions energy: -404.364 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.041 local terms energy: -151.678216 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.257 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: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -534.719226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.719226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.187370 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -154.038 Base-Backbone interact. energy: -0.168 local terms energy: -141.162454 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -532.269358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.269358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.990175 (E_RNA) where: Base-Base interactions energy: -386.351 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.001 local terms energy: -146.638149 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -603.956519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.956519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.285609 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.000 local terms energy: -171.505702 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -52.411 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: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -590.292176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.292176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.535941 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.001 local terms energy: -163.825186 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -581.196968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.196968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.732200 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.001 local terms energy: -162.575805 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -563.844426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.844426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.294070 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -161.126 Base-Backbone interact. energy: 0.016 local terms energy: -148.927774 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -48.032 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: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -586.583328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.583328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.723918 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.003 local terms energy: -157.751198 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -52.965 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: 168 Temperature: 1.150000 Total energy: -544.008909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.008909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.821818 (E_RNA) where: Base-Base interactions energy: -398.406 where: short stacking energy: -148.939 Base-Backbone interact. energy: -0.013 local terms energy: -146.655035 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -552.430436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.430436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.548940 (E_RNA) where: Base-Base interactions energy: -409.791 where: short stacking energy: -152.705 Base-Backbone interact. energy: -0.001 local terms energy: -142.756744 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -49.006 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: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -544.493492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.493492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.987705 (E_RNA) where: Base-Base interactions energy: -415.259 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.001 local terms energy: -129.727112 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -533.456195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.456195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.095070 (E_RNA) where: Base-Base interactions energy: -391.201 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.006 local terms energy: -146.887784 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -525.467895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.467895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.210822 (E_RNA) where: Base-Base interactions energy: -387.477 where: short stacking energy: -145.161 Base-Backbone interact. energy: -0.043 local terms energy: -138.691255 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -602.342036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.342036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.457111 (E_RNA) where: Base-Base interactions energy: -434.409 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.041 local terms energy: -168.006818 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -594.797642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.797642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.906592 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.000 local terms energy: -161.984452 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -49.654 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: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -587.958731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.958731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.013863 (E_RNA) where: Base-Base interactions energy: -431.537 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.001 local terms energy: -156.476551 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -47.550 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: 169 Temperature: 1.050000 Total energy: -581.362552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.362552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.728981 (E_RNA) where: Base-Base interactions energy: -423.858 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.000 local terms energy: -157.870977 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.546 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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -556.023231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.023231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.529865 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -148.716 Base-Backbone interact. energy: -0.000 local terms energy: -161.209549 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -569.381345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.381345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.106533 (E_RNA) where: Base-Base interactions energy: -413.924 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.054 local terms energy: -156.475949 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -554.110217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.110217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.413184 (E_RNA) where: Base-Base interactions energy: -407.504 where: short stacking energy: -155.716 Base-Backbone interact. energy: -0.145 local terms energy: -146.764105 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -550.862809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.862809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.203138 (E_RNA) where: Base-Base interactions energy: -401.970 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.001 local terms energy: -149.232457 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -48.592 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: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -539.681854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.681854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.110004 (E_RNA) where: Base-Base interactions energy: -407.630 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.016 local terms energy: -132.463189 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -504.034828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.034828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.280252 (E_RNA) where: Base-Base interactions energy: -375.520 where: short stacking energy: -136.496 Base-Backbone interact. energy: -0.629 local terms energy: -128.131587 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -45.054 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: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -605.656549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.656549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.882791 (E_RNA) where: Base-Base interactions energy: -439.870 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.002 local terms energy: -166.011518 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -51.726 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -588.639125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.639125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.806976 (E_RNA) where: Base-Base interactions energy: -427.080 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.156 local terms energy: -161.571472 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -48.802 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: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -580.137224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.137224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.491159 (E_RNA) where: Base-Base interactions energy: -429.080 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.001 local terms energy: -151.410809 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -50.008 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: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -574.759588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.759588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.226156 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.244 local terms energy: -152.719483 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -47.988 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: 170 Temperature: 1.100000 Total energy: -570.067210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.067210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.373769 (E_RNA) where: Base-Base interactions energy: -405.898 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.001 local terms energy: -164.474668 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -50.892 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: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -550.689090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.689090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.845029 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -153.302 Base-Backbone interact. energy: -0.158 local terms energy: -148.313112 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -46.211 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: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -561.939292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.939292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.441803 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.012 local terms energy: -152.511300 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -547.913596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.913596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.239314 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.241 local terms energy: -139.556326 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -49.604 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: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -540.299957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.299957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.528598 (E_RNA) where: Base-Base interactions energy: -399.392 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.111 local terms energy: -141.025836 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -518.401933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.401933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.572890 (E_RNA) where: Base-Base interactions energy: -382.768 where: short stacking energy: -141.420 Base-Backbone interact. energy: -0.005 local terms energy: -135.800020 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -45.685 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: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -593.098064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.098064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.341941 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.003 local terms energy: -163.628023 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -51.494 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: 171 Temperature: 0.950000 Total energy: -597.126788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.126788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.382848 (E_RNA) where: Base-Base interactions energy: -429.066 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.000 local terms energy: -168.316681 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -581.251204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.251204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.540007 (E_RNA) where: Base-Base interactions energy: -424.197 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.122 local terms energy: -157.220341 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -49.850 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: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -575.166834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.166834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.544196 (E_RNA) where: Base-Base interactions energy: -421.910 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.001 local terms energy: -153.633288 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.080 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: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -569.574139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.574139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.847421 (E_RNA) where: Base-Base interactions energy: -409.717 where: short stacking energy: -155.424 Base-Backbone interact. energy: -0.001 local terms energy: -160.129492 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -569.030659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.030659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.236488 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.122 local terms energy: -152.553122 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -548.411570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.411570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.844416 (E_RNA) where: Base-Base interactions energy: -391.593 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.006 local terms energy: -157.245361 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -541.701688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.701688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.337356 (E_RNA) where: Base-Base interactions energy: -404.821 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.241 local terms energy: -137.274868 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -540.423064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.423064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.939337 (E_RNA) where: Base-Base interactions energy: -399.186 where: short stacking energy: -150.780 Base-Backbone interact. energy: -0.127 local terms energy: -141.626181 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -47.945 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: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -531.829448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.829448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.397460 (E_RNA) where: Base-Base interactions energy: -400.565 where: short stacking energy: -145.675 Base-Backbone interact. energy: -0.002 local terms energy: -131.830625 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -11.401 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -47.292 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: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -599.681098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.968850 (E_RNA) where: Base-Base interactions energy: -436.703 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.001 local terms energy: -163.849017 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -589.744484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.744484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.881515 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.003 local terms energy: -162.476783 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -583.391728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.391728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.492891 (E_RNA) where: Base-Base interactions energy: -424.627 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.001 local terms energy: -158.864839 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -582.290606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.290606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.533945 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.004 local terms energy: -167.375724 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -578.807593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.807593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.855764 (E_RNA) where: Base-Base interactions energy: -419.368 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.005 local terms energy: -159.482837 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -50.485 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: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -566.618516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.618516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.867550 (E_RNA) where: Base-Base interactions energy: -421.643 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.002 local terms energy: -145.222052 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -552.212218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.212218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.854156 (E_RNA) where: Base-Base interactions energy: -400.122 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.009 local terms energy: -152.722981 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -546.088457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.088457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.732302 (E_RNA) where: Base-Base interactions energy: -406.396 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.002 local terms energy: -141.129358 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -526.575968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.575968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.969328 (E_RNA) where: Base-Base interactions energy: -401.512 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.305 local terms energy: -125.153241 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -531.302903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.302903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.759213 (E_RNA) where: Base-Base interactions energy: -386.180 where: short stacking energy: -144.666 Base-Backbone interact. energy: 0.756 local terms energy: -146.335041 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -49.164 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -597.156598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.156598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.249233 (E_RNA) where: Base-Base interactions energy: -439.536 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.239 local terms energy: -157.853204 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.093 (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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -589.766014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.766014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.339773 (E_RNA) where: Base-Base interactions energy: -430.160 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.002 local terms energy: -160.178174 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -51.015 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: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -592.032894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.173218 (E_RNA) where: Base-Base interactions energy: -426.519 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.000 local terms energy: -165.653806 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -585.040833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.040833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.278959 (E_RNA) where: Base-Base interactions energy: -433.507 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.000 local terms energy: -151.772166 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.902 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: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -573.718772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.718772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.047356 (E_RNA) where: Base-Base interactions energy: -416.721 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.001 local terms energy: -157.325174 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -52.179 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: 173 Temperature: 1.150000 Total energy: -564.605647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.605647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.974182 (E_RNA) where: Base-Base interactions energy: -412.638 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.001 local terms energy: -152.335121 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -52.046 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -560.418372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.418372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.014531 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.123 local terms energy: -147.961694 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -543.624898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.624898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.211422 (E_RNA) where: Base-Base interactions energy: -399.644 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.158 local terms energy: -144.611853 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -530.000095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.000095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.175245 (E_RNA) where: Base-Base interactions energy: -384.684 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.001 local terms energy: -147.684683 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -542.583287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.583287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.065176 (E_RNA) where: Base-Base interactions energy: -404.145 where: short stacking energy: -157.579 Base-Backbone interact. energy: 0.547 local terms energy: -139.466617 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -50.665 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: 174 Temperature: 0.900000 Total energy: -597.919062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.919062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.116780 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.005 local terms energy: -170.726947 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -597.439097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.439097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.754735 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.124 local terms energy: -164.440716 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -592.106539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.106539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.527858 (E_RNA) where: Base-Base interactions energy: -427.559 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.001 local terms energy: -164.967978 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -583.662661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.662661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.072807 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.001 local terms energy: -158.136215 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -566.262676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.262676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.862395 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.002 local terms energy: -157.601325 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -567.357473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.357473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.707022 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.003 local terms energy: -161.241491 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -48.391 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: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -539.837297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.837297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.050635 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.005 local terms energy: -132.892027 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -562.092893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.092893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.406612 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -160.932 Base-Backbone interact. energy: -0.001 local terms energy: -149.732284 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -544.389986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.389986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.715213 (E_RNA) where: Base-Base interactions energy: -413.110 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.124 local terms energy: -131.481821 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -538.040507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.040507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.189517 (E_RNA) where: Base-Base interactions energy: -402.536 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.002 local terms energy: -135.651585 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.216 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: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -598.589138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.589138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.826532 (E_RNA) where: Base-Base interactions energy: -439.168 where: short stacking energy: -174.298 Base-Backbone interact. energy: -0.239 local terms energy: -159.419930 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -48.298 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: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -604.115264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.115264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.493095 (E_RNA) where: Base-Base interactions energy: -429.949 where: short stacking energy: -162.050 Base-Backbone interact. energy: -0.002 local terms energy: -174.541552 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -585.704336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.704336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.963558 (E_RNA) where: Base-Base interactions energy: -423.372 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.002 local terms energy: -162.590058 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -571.007455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.007455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.493206 (E_RNA) where: Base-Base interactions energy: -417.637 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.157 local terms energy: -153.699413 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -572.376010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.376010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.913530 (E_RNA) where: Base-Base interactions energy: -417.873 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.014 local terms energy: -155.026611 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -52.130 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: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -569.323909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.323909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.627931 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.006 local terms energy: -154.863525 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -554.272054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.272054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.594904 (E_RNA) where: Base-Base interactions energy: -412.372 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.293 local terms energy: -141.992051 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -559.517766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.517766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.665809 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -151.395 Base-Backbone interact. energy: -0.028 local terms energy: -152.147763 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -52.796 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: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -518.563370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.563370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.794162 (E_RNA) where: Base-Base interactions energy: -380.033 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.003 local terms energy: -139.476898 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -533.831459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.831459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.023376 (E_RNA) where: Base-Base interactions energy: -405.081 where: short stacking energy: -150.469 Base-Backbone interact. energy: -0.013 local terms energy: -128.929469 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -49.664 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: 176 Temperature: 0.900000 Total energy: -595.424085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.602582 (E_RNA) where: Base-Base interactions energy: -429.622 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.001 local terms energy: -165.979346 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -590.512708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.512708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.020274 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.043 local terms energy: -166.678623 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -592.672068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.672068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.888105 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.001 local terms energy: -164.868411 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -570.123213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.123213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.365718 (E_RNA) where: Base-Base interactions energy: -419.925 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.002 local terms energy: -150.438703 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -50.743 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: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -565.802187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.802187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.332037 (E_RNA) where: Base-Base interactions energy: -413.376 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.001 local terms energy: -152.955413 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -575.371039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.371039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.963558 (E_RNA) where: Base-Base interactions energy: -417.002 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.054 local terms energy: -158.907657 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -570.563759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.563759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656068 (E_RNA) where: Base-Base interactions energy: -419.898 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.000 local terms energy: -150.757437 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.936 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: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -546.901880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.901880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.632578 (E_RNA) where: Base-Base interactions energy: -403.074 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.031 local terms energy: -144.527888 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -544.145875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.145875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.609827 (E_RNA) where: Base-Base interactions energy: -403.617 where: short stacking energy: -154.401 Base-Backbone interact. energy: -0.020 local terms energy: -141.316488 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -550.102210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.102210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.610279 (E_RNA) where: Base-Base interactions energy: -410.319 where: short stacking energy: -160.573 Base-Backbone interact. energy: 0.659 local terms energy: -141.942169 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -596.301095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.301095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.482971 (E_RNA) where: Base-Base interactions energy: -430.232 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.001 local terms energy: -166.249665 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -53.145 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -581.952582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.952582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.133155 (E_RNA) where: Base-Base interactions energy: -419.013 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.002 local terms energy: -163.118218 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -48.989 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: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -587.757789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.757789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.114878 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.001 local terms energy: -160.774521 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.303 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: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -568.095068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.095068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.609400 (E_RNA) where: Base-Base interactions energy: -417.087 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.009 local terms energy: -151.513194 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -567.202109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.202109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.307466 (E_RNA) where: Base-Base interactions energy: -408.028 where: short stacking energy: -152.930 Base-Backbone interact. energy: -0.003 local terms energy: -159.277200 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -48.692 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: 177 Temperature: 1.150000 Total energy: -574.593848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.593848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.784308 (E_RNA) where: Base-Base interactions energy: -429.477 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.001 local terms energy: -145.305578 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -553.632548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.632548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.781546 (E_RNA) where: Base-Base interactions energy: -404.188 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.292 local terms energy: -149.301866 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.901 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: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -534.375529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.375529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.553219 (E_RNA) where: Base-Base interactions energy: -391.092 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.015 local terms energy: -146.623799 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -527.320149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.320149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.959425 (E_RNA) where: Base-Base interactions energy: -380.527 where: short stacking energy: -144.282 Base-Backbone interact. energy: -0.015 local terms energy: -148.489070 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -541.768572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.768572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.205687 (E_RNA) where: Base-Base interactions energy: -401.558 where: short stacking energy: -149.954 Base-Backbone interact. energy: -0.047 local terms energy: -140.919442 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -584.940133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.940133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.155025 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.003 local terms energy: -160.187707 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -591.031189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.031189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.516688 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.002 local terms energy: -166.400653 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -576.385594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.385594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980626 (E_RNA) where: Base-Base interactions energy: -418.935 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.125 local terms energy: -157.921543 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -51.280 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: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -584.577109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.577109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.907898 (E_RNA) where: Base-Base interactions energy: -423.820 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.002 local terms energy: -161.086675 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -50.417 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: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -568.425698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.425698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.056305 (E_RNA) where: Base-Base interactions energy: -410.011 where: short stacking energy: -155.880 Base-Backbone interact. energy: -0.004 local terms energy: -159.041160 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -570.919475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.919475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.484796 (E_RNA) where: Base-Base interactions energy: -412.399 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.001 local terms energy: -159.085487 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -556.007332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.007332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.368785 (E_RNA) where: Base-Base interactions energy: -404.251 where: short stacking energy: -151.868 Base-Backbone interact. energy: -0.003 local terms energy: -152.115558 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -49.161 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: 178 Temperature: 1.250000 Total energy: -537.830134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.830134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.086320 (E_RNA) where: Base-Base interactions energy: -393.428 where: short stacking energy: -152.446 Base-Backbone interact. energy: -0.239 local terms energy: -144.861287 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -539.340769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.340769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.773564 (E_RNA) where: Base-Base interactions energy: -404.315 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.002 local terms energy: -135.456544 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -46.986 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: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -523.472621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.472621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.791377 (E_RNA) where: Base-Base interactions energy: -397.931 where: short stacking energy: -147.543 Base-Backbone interact. energy: -0.001 local terms energy: -126.048843 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -599.738501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.738501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.848616 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.001 local terms energy: -162.563004 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.390 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: 179 Temperature: 0.950000 Total energy: -579.200331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.200331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.391555 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.091 local terms energy: -159.017596 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.473 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: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -579.195036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.195036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.422866 (E_RNA) where: Base-Base interactions energy: -425.278 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.001 local terms energy: -154.143429 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -577.250767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.250767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.682601 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -160.622 Base-Backbone interact. energy: 0.215 local terms energy: -161.996913 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -565.881964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.881964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.024191 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -153.243 Base-Backbone interact. energy: 0.446 local terms energy: -158.435698 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -560.975564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.975564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.339466 (E_RNA) where: Base-Base interactions energy: -407.684 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.002 local terms energy: -153.653193 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -556.441114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.441114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.689757 (E_RNA) where: Base-Base interactions energy: -409.509 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.240 local terms energy: -146.940687 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -49.990 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: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -556.246695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.246695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.781103 (E_RNA) where: Base-Base interactions energy: -411.222 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.001 local terms energy: -145.557727 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -51.555 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: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -529.931733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.931733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.216360 (E_RNA) where: Base-Base interactions energy: -399.912 where: short stacking energy: -149.409 Base-Backbone interact. energy: -0.002 local terms energy: -132.356531 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -535.149700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.149700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.129007 (E_RNA) where: Base-Base interactions energy: -389.743 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.342 local terms energy: -146.043766 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -590.430560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.430560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.571759 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.149 local terms energy: -162.428609 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -592.489267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.489267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.671126 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.169 local terms energy: -159.262564 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.451 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: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -586.837530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.837530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.059899 (E_RNA) where: Base-Base interactions energy: -429.602 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.002 local terms energy: -157.455794 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -48.384 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: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -583.365971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.365971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.926733 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.001 local terms energy: -160.616245 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -52.650 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -564.281614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.281614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.876167 (E_RNA) where: Base-Base interactions energy: -408.368 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.033 local terms energy: -156.475127 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -569.896786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.896786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.109518 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.002 local terms energy: -159.859878 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -551.975384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.975384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.355302 (E_RNA) where: Base-Base interactions energy: -393.990 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.002 local terms energy: -158.726241 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -554.842612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.842612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.115405 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.003 local terms energy: -149.380073 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -549.497500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.497500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.732154 (E_RNA) where: Base-Base interactions energy: -419.726 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.001 local terms energy: -130.004419 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -531.151812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.151812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.806416 (E_RNA) where: Base-Base interactions energy: -395.644 where: short stacking energy: -150.396 Base-Backbone interact. energy: -0.157 local terms energy: -136.005858 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -46.902 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: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -592.049086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.049086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.162745 (E_RNA) where: Base-Base interactions energy: -429.128 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.001 local terms energy: -163.033617 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.783 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: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -596.080513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.080513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.667842 (E_RNA) where: Base-Base interactions energy: -428.439 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.005 local terms energy: -168.223939 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -581.551988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.551988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.941995 (E_RNA) where: Base-Base interactions energy: -417.975 where: short stacking energy: -165.055 Base-Backbone interact. energy: 0.634 local terms energy: -164.601656 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.195 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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -572.385163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.385163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.497635 (E_RNA) where: Base-Base interactions energy: -413.348 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.006 local terms energy: -159.144236 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -578.590215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.590215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.093640 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -161.596 Base-Backbone interact. energy: -0.001 local terms energy: -167.788960 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -572.793076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.793076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.100910 (E_RNA) where: Base-Base interactions energy: -413.581 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.015 local terms energy: -159.505012 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -48.076 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: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -558.718726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.718726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.097634 (E_RNA) where: Base-Base interactions energy: -400.612 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.003 local terms energy: -158.483583 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -50.454 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: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -544.201879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.201879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.039511 (E_RNA) where: Base-Base interactions energy: -396.967 where: short stacking energy: -150.072 Base-Backbone interact. energy: -0.003 local terms energy: -149.986198 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -541.033232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.033232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.873820 (E_RNA) where: Base-Base interactions energy: -402.239 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.011 local terms energy: -140.327859 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -526.314379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.314379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.941446 (E_RNA) where: Base-Base interactions energy: -393.109 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.047 local terms energy: -133.785439 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -48.923 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: 182 Temperature: 0.900000 Total energy: -597.861458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.861458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.199468 (E_RNA) where: Base-Base interactions energy: -433.802 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.123 local terms energy: -164.274147 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -583.068916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.068916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.193498 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.002 local terms energy: -158.005083 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -48.838 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: 182 Temperature: 1.000000 Total energy: -584.260916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.260916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.601759 (E_RNA) where: Base-Base interactions energy: -433.081 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.001 local terms energy: -151.520274 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -51.182 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -573.763294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.763294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.007839 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.006 local terms energy: -152.875370 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -51.953 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: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -572.161921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.161921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.506371 (E_RNA) where: Base-Base interactions energy: -418.329 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.006 local terms energy: -155.170056 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -573.971479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.971479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.063979 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.005 local terms energy: -157.253315 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -50.448 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: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -538.194191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.194191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.337462 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.125 local terms energy: -124.221369 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -549.854408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.854408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.080244 (E_RNA) where: Base-Base interactions energy: -407.384 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.007 local terms energy: -142.689384 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -549.106126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.106126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.345066 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -151.487 Base-Backbone interact. energy: -0.006 local terms energy: -141.587583 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -525.846808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.846808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.176782 (E_RNA) where: Base-Base interactions energy: -394.875 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.001 local terms energy: -131.798236 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -594.588449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.588449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.021681 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.003 local terms energy: -161.625867 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -588.949961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.949961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.141790 (E_RNA) where: Base-Base interactions energy: -432.205 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.000 local terms energy: -156.936817 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -49.888 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -577.646195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.646195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.887732 (E_RNA) where: Base-Base interactions energy: -422.374 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.010 local terms energy: -155.503950 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -577.751292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.751292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.137601 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.011 local terms energy: -148.222068 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -575.681108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.967635 (E_RNA) where: Base-Base interactions energy: -419.337 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.005 local terms energy: -156.624882 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -48.735 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: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -565.658000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.658000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.055584 (E_RNA) where: Base-Base interactions energy: -408.739 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.124 local terms energy: -157.192672 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -539.981332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.981332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.497130 (E_RNA) where: Base-Base interactions energy: -387.569 where: short stacking energy: -140.136 Base-Backbone interact. energy: -0.960 local terms energy: -151.968575 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -547.923243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.923243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.470567 (E_RNA) where: Base-Base interactions energy: -397.091 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.053 local terms energy: -151.326682 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -47.848 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: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -552.884906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.884906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.566166 (E_RNA) where: Base-Base interactions energy: -402.163 where: short stacking energy: -150.484 Base-Backbone interact. energy: -0.000 local terms energy: -151.402483 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -50.503 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: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -520.484762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.484762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.788794 (E_RNA) where: Base-Base interactions energy: -379.087 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.001 local terms energy: -141.701135 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -594.640637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.640637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.655525 (E_RNA) where: Base-Base interactions energy: -430.588 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.001 local terms energy: -164.067139 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -586.266718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.266718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.343896 (E_RNA) where: Base-Base interactions energy: -436.807 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.001 local terms energy: -149.535518 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -50.478 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: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -583.690300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.690300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.814105 (E_RNA) where: Base-Base interactions energy: -426.961 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.004 local terms energy: -156.848954 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -51.283 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: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -576.397463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.397463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.635483 (E_RNA) where: Base-Base interactions energy: -423.816 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.045 local terms energy: -152.775293 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -573.815854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.815854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.338502 (E_RNA) where: Base-Base interactions energy: -414.111 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.001 local terms energy: -160.226724 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -50.410 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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -571.941410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.941410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.136060 (E_RNA) where: Base-Base interactions energy: -413.330 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.001 local terms energy: -158.805497 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -547.889872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.889872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.200898 (E_RNA) where: Base-Base interactions energy: -402.007 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.049 local terms energy: -146.782845 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -525.177094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.177094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.455323 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.001 local terms energy: -139.403866 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -535.971301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.971301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.293208 (E_RNA) where: Base-Base interactions energy: -401.006 where: short stacking energy: -151.115 Base-Backbone interact. energy: 0.534 local terms energy: -136.491971 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -526.853893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.853893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.271365 (E_RNA) where: Base-Base interactions energy: -393.025 where: short stacking energy: -146.423 Base-Backbone interact. energy: -0.002 local terms energy: -134.244365 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -50.086 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: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -601.579605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.579605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.775045 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -166.967 Base-Backbone interact. energy: 0.397 local terms energy: -167.805744 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -50.804 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: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -584.197403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.197403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.533214 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.043 local terms energy: -162.252918 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -48.675 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: 185 Temperature: 1.000000 Total energy: -584.457633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.457633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.744504 (E_RNA) where: Base-Base interactions energy: -429.047 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.012 local terms energy: -155.685046 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -571.461450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.461450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.960169 (E_RNA) where: Base-Base interactions energy: -415.701 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.001 local terms energy: -156.258253 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -48.957 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: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -568.984584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.984584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.135688 (E_RNA) where: Base-Base interactions energy: -413.883 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.168 local terms energy: -155.415335 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.151 (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: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -566.075452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.075452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.472421 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.001 local terms energy: -146.452461 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -554.771671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.771671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.656045 (E_RNA) where: Base-Base interactions energy: -407.912 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.002 local terms energy: -149.492861 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -532.868134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.868134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.291227 (E_RNA) where: Base-Base interactions energy: -385.647 where: short stacking energy: -139.269 Base-Backbone interact. energy: -0.016 local terms energy: -147.628071 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -513.887827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.887827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.019588 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -141.182 Base-Backbone interact. energy: -0.951 local terms energy: -138.366732 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -45.611 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: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -526.071427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.071427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.428560 (E_RNA) where: Base-Base interactions energy: -382.367 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.016 local terms energy: -144.044997 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -594.475348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.475348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.554614 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.241 local terms energy: -161.995642 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.550 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: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -589.992803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.992803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.231538 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.000 local terms energy: -163.718516 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -51.159 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: 186 Temperature: 1.000000 Total energy: -584.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.866599 (E_RNA) where: Base-Base interactions energy: -428.865 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.001 local terms energy: -156.000786 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -572.987405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.987405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.120355 (E_RNA) where: Base-Base interactions energy: -417.681 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.007 local terms energy: -155.432422 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -52.120 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: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -575.676390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.676390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.021401 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.000 local terms energy: -155.509997 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -49.818 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: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -559.541977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.679323 (E_RNA) where: Base-Base interactions energy: -414.031 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.001 local terms energy: -145.646911 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -50.828 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: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -554.528367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.528367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.869312 (E_RNA) where: Base-Base interactions energy: -407.087 where: short stacking energy: -148.261 Base-Backbone interact. energy: -0.044 local terms energy: -147.739103 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -564.202483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.202483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.562985 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.003 local terms energy: -148.195205 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -47.238 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: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -542.437239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.437239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.844564 (E_RNA) where: Base-Base interactions energy: -396.550 where: short stacking energy: -148.569 Base-Backbone interact. energy: -0.032 local terms energy: -147.209767 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -527.183192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.183192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.442497 (E_RNA) where: Base-Base interactions energy: -384.771 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.002 local terms energy: -143.669142 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -46.516 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: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -593.663125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.907103 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.914 local terms energy: -167.979565 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -597.943116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.943116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.307774 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.001 local terms energy: -161.726860 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -588.876756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.876756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.068285 (E_RNA) where: Base-Base interactions energy: -427.910 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.005 local terms energy: -161.152972 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.075 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: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -584.079296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.079296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.288117 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.001 local terms energy: -160.409478 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.209 (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: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -566.062829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.062829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.724277 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.290 local terms energy: -151.198020 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -563.133602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.133602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.695653 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.001 local terms energy: -150.088236 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -49.275 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: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -546.531798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.531798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.877186 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.042 local terms energy: -138.472964 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -550.353367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.353367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.685654 (E_RNA) where: Base-Base interactions energy: -393.205 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.000 local terms energy: -160.092345 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -541.731941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.731941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.970895 (E_RNA) where: Base-Base interactions energy: -397.554 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.003 local terms energy: -145.019723 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -525.137138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.137138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.855751 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -150.862 Base-Backbone interact. energy: -0.022 local terms energy: -130.827500 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -44.416 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: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -592.052287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.052287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.430683 (E_RNA) where: Base-Base interactions energy: -433.957 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.165 local terms energy: -158.309299 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -588.089990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.089990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.196831 (E_RNA) where: Base-Base interactions energy: -435.159 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.008 local terms energy: -153.030082 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -51.399 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: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -588.082752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.082752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.642386 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.251 local terms energy: -167.305416 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -50.384 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: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -579.393323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.393323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.484289 (E_RNA) where: Base-Base interactions energy: -430.350 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.001 local terms energy: -149.133199 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -49.069 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -574.545625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.545625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.025664 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.004 local terms energy: -153.362700 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -49.956 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: 188 Temperature: 1.150000 Total energy: -565.261056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.261056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634015 (E_RNA) where: Base-Base interactions energy: -416.682 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.001 local terms energy: -148.950974 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -566.367797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.367797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.724395 (E_RNA) where: Base-Base interactions energy: -416.254 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.009 local terms energy: -150.591547 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -540.806409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.806409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.253288 (E_RNA) where: Base-Base interactions energy: -396.439 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.002 local terms energy: -144.811866 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -541.358301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.358301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.502552 (E_RNA) where: Base-Base interactions energy: -404.331 where: short stacking energy: -150.578 Base-Backbone interact. energy: -0.002 local terms energy: -139.887526 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -496.785399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.785399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.688964 (E_RNA) where: Base-Base interactions energy: -371.491 where: short stacking energy: -141.098 Base-Backbone interact. energy: -0.002 local terms energy: -130.532088 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -593.588327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.588327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.648273 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.001 local terms energy: -160.525441 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -591.977026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.977026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.040420 (E_RNA) where: Base-Base interactions energy: -424.056 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.001 local terms energy: -167.983367 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -37.260 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.303 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: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -585.042420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.042420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.187841 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.042 local terms energy: -162.313733 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.145 (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: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -579.950471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.950471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.465151 (E_RNA) where: Base-Base interactions energy: -428.302 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.013 local terms energy: -152.150103 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -49.637 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: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -557.130402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.130402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.569240 (E_RNA) where: Base-Base interactions energy: -409.622 where: short stacking energy: -153.729 Base-Backbone interact. energy: -0.003 local terms energy: -147.943342 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -46.410 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: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -562.544743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.544743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.776502 (E_RNA) where: Base-Base interactions energy: -414.140 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.002 local terms energy: -148.634780 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -50.226 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: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -551.776009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.776009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.924976 (E_RNA) where: Base-Base interactions energy: -397.788 where: short stacking energy: -148.615 Base-Backbone interact. energy: -0.159 local terms energy: -153.977806 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -48.979 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -534.268429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.268429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.362668 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.575 local terms energy: -136.609881 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -534.175635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.175635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.338401 (E_RNA) where: Base-Base interactions energy: -391.863 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.001 local terms energy: -142.474332 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -508.708038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.708038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.324532 (E_RNA) where: Base-Base interactions energy: -376.013 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.126 local terms energy: -133.185341 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -45.094 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: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -599.899316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.899316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.096720 (E_RNA) where: Base-Base interactions energy: -435.460 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.239 local terms energy: -164.398180 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -597.065702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.065702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.422946 (E_RNA) where: Base-Base interactions energy: -432.424 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.001 local terms energy: -164.998048 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -582.853800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.853800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.056040 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.001 local terms energy: -158.347707 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.768 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: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -577.331438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.331438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.430211 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.010 local terms energy: -161.639968 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -48.296 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: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -571.275164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.275164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.520503 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.301 local terms energy: -154.306704 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -555.849300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.849300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304130 (E_RNA) where: Base-Base interactions energy: -408.716 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.031 local terms energy: -147.556770 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -552.296847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.296847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.165163 (E_RNA) where: Base-Base interactions energy: -400.500 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.001 local terms energy: -153.038388 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -546.925550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.925550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.206071 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.001 local terms energy: -131.573962 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -523.714667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.714667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.162196 (E_RNA) where: Base-Base interactions energy: -392.580 where: short stacking energy: -144.447 Base-Backbone interact. energy: -0.001 local terms energy: -131.580816 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -45.620 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: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -514.125063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.125063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.741194 (E_RNA) where: Base-Base interactions energy: -391.383 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.004 local terms energy: -123.353888 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -46.364 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: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -593.993031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.993031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.298441 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.001 local terms energy: -162.722405 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -588.872472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.872472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.010231 (E_RNA) where: Base-Base interactions energy: -422.040 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.280 local terms energy: -166.691118 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -586.017156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.017156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.038731 (E_RNA) where: Base-Base interactions energy: -425.629 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.002 local terms energy: -160.407352 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -576.054781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.054781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.368023 (E_RNA) where: Base-Base interactions energy: -423.886 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.004 local terms energy: -152.478077 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -49.613 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: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -563.864978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.864978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.289669 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.123 local terms energy: -146.491427 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -560.407772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.407772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.031506 (E_RNA) where: Base-Base interactions energy: -409.986 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.164 local terms energy: -151.367102 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -562.414020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.414020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.661224 (E_RNA) where: Base-Base interactions energy: -409.252 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.292 local terms energy: -153.116914 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.208 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: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -543.795604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.795604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.223047 (E_RNA) where: Base-Base interactions energy: -407.531 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.025 local terms energy: -136.666581 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -48.637 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: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -532.588751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.588751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.060253 (E_RNA) where: Base-Base interactions energy: -397.553 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.002 local terms energy: -135.505099 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -47.229 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: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -533.164488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.164488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.596716 (E_RNA) where: Base-Base interactions energy: -403.981 where: short stacking energy: -155.304 Base-Backbone interact. energy: -0.003 local terms energy: -129.992835 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -603.612562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.612562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.669733 (E_RNA) where: Base-Base interactions energy: -434.981 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.002 local terms energy: -168.687651 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -592.373725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.373725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.491897 (E_RNA) where: Base-Base interactions energy: -430.630 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.001 local terms energy: -161.861700 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -49.106 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -584.389122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.389122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.544205 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.002 local terms energy: -155.895253 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -572.280362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.280362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.419711 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.001 local terms energy: -149.997082 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -581.226382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.226382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.601070 (E_RNA) where: Base-Base interactions energy: -427.105 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.004 local terms energy: -154.814212 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -562.360241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.360241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.651682 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.001 local terms energy: -149.655117 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -50.976 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: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -543.901783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.901783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.128527 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -152.340 Base-Backbone interact. energy: -0.003 local terms energy: -141.550782 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -550.258882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.258882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.760038 (E_RNA) where: Base-Base interactions energy: -409.670 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.001 local terms energy: -141.089114 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -45.476 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: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -547.553618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.553618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.896015 (E_RNA) where: Base-Base interactions energy: -400.253 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.282 local terms energy: -147.361610 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -47.716 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: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -518.069991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.069991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.795039 (E_RNA) where: Base-Base interactions energy: -381.296 where: short stacking energy: -144.954 Base-Backbone interact. energy: 0.346 local terms energy: -139.368842 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -598.349336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.349336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.426536 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.239 local terms energy: -166.716013 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -589.984355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.984355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.117464 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.001 local terms energy: -160.003663 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -51.174 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: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -580.795323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.795323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.124835 (E_RNA) where: Base-Base interactions energy: -421.375 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.240 local terms energy: -159.510021 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -51.618 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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -587.296868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.296868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.515092 (E_RNA) where: Base-Base interactions energy: -420.482 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.000 local terms energy: -167.033327 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -51.884 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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -571.174932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.174932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.272404 (E_RNA) where: Base-Base interactions energy: -418.456 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.003 local terms energy: -152.813138 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -558.620843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.620843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.837490 (E_RNA) where: Base-Base interactions energy: -407.807 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.003 local terms energy: -151.027164 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -48.488 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: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -566.554008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.554008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.759302 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.000 local terms energy: -154.965281 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -555.689167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.689167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.941706 (E_RNA) where: Base-Base interactions energy: -417.762 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.009 local terms energy: -138.170775 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -48.446 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: 193 Temperature: 1.300000 Total energy: -541.680712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.680712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.108757 (E_RNA) where: Base-Base interactions energy: -394.902 where: short stacking energy: -144.772 Base-Backbone interact. energy: -0.006 local terms energy: -147.200654 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -519.255513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.255513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.385201 (E_RNA) where: Base-Base interactions energy: -386.862 where: short stacking energy: -147.028 Base-Backbone interact. energy: -0.037 local terms energy: -133.601218 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -597.226584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.226584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.350854 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.005 local terms energy: -169.954302 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -592.269788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.269788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.493313 (E_RNA) where: Base-Base interactions energy: -431.747 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.124 local terms energy: -160.622920 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -51.507 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -587.856150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.856150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.196244 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.043 local terms energy: -163.985521 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -52.703 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: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -580.013750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.013750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.328964 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.001 local terms energy: -152.865745 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -559.966877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.966877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.828677 (E_RNA) where: Base-Base interactions energy: -409.809 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.046 local terms energy: -150.973684 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -554.292293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.292293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.261044 (E_RNA) where: Base-Base interactions energy: -412.512 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.001 local terms energy: -142.748013 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -548.096196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.096196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.474831 (E_RNA) where: Base-Base interactions energy: -396.877 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.282 local terms energy: -151.315240 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -544.953844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.953844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.344847 (E_RNA) where: Base-Base interactions energy: -397.964 where: short stacking energy: -149.570 Base-Backbone interact. energy: -0.000 local terms energy: -147.380810 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -524.981090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.981090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.514854 (E_RNA) where: Base-Base interactions energy: -384.731 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.058 local terms energy: -141.725667 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -528.280891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.280891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.571530 (E_RNA) where: Base-Base interactions energy: -395.602 where: short stacking energy: -147.400 Base-Backbone interact. energy: -0.005 local terms energy: -132.964306 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -46.004 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: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -600.156103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.156103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.283728 (E_RNA) where: Base-Base interactions energy: -443.353 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.001 local terms energy: -156.929837 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -50.084 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: 195 Temperature: 0.950000 Total energy: -591.130365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.130365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.289163 (E_RNA) where: Base-Base interactions energy: -431.981 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.002 local terms energy: -160.804898 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -585.131589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.131589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.270944 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.001 local terms energy: -160.241842 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -579.456884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.456884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.746683 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -156.799 Base-Backbone interact. energy: -0.008 local terms energy: -161.195713 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -572.955052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.955052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.185322 (E_RNA) where: Base-Base interactions energy: -423.957 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.338 local terms energy: -148.890558 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -574.105189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.105189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.455284 (E_RNA) where: Base-Base interactions energy: -410.902 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.198 local terms energy: -163.355399 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.153 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: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -555.870516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.870516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.198682 (E_RNA) where: Base-Base interactions energy: -412.042 where: short stacking energy: -158.295 Base-Backbone interact. energy: -0.002 local terms energy: -146.551096 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -563.218403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.218403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.514818 (E_RNA) where: Base-Base interactions energy: -419.770 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.001 local terms energy: -143.744102 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -49.494 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: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -526.137557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.137557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.589332 (E_RNA) where: Base-Base interactions energy: -392.439 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.130 local terms energy: -134.020499 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -47.153 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: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -542.894352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.894352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.177097 (E_RNA) where: Base-Base interactions energy: -398.691 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.000 local terms energy: -144.485478 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -601.351240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.351240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.696925 (E_RNA) where: Base-Base interactions energy: -437.343 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.360 local terms energy: -163.993015 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -589.228919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.228919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.968022 (E_RNA) where: Base-Base interactions energy: -424.843 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.489 local terms energy: -164.635978 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -583.455064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.455064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.630054 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.003 local terms energy: -158.483930 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.144 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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -578.869399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.869399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130765 (E_RNA) where: Base-Base interactions energy: -424.654 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.000 local terms energy: -154.476695 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -49.007 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: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -572.599531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.599531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.742827 (E_RNA) where: Base-Base interactions energy: -405.467 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.002 local terms energy: -167.274213 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -552.447298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.447298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.299011 (E_RNA) where: Base-Base interactions energy: -405.464 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.004 local terms energy: -147.831042 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -566.675911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.675911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.594911 (E_RNA) where: Base-Base interactions energy: -418.251 where: short stacking energy: -158.433 Base-Backbone interact. energy: -0.002 local terms energy: -149.341645 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -546.706735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.706735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.547671 (E_RNA) where: Base-Base interactions energy: -393.635 where: short stacking energy: -149.125 Base-Backbone interact. energy: -0.021 local terms energy: -153.891384 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -540.156333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.156333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.597984 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.008 local terms energy: -119.666953 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -530.846703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.846703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.164934 (E_RNA) where: Base-Base interactions energy: -394.644 where: short stacking energy: -151.070 Base-Backbone interact. energy: -0.290 local terms energy: -136.230632 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -44.327 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: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -598.344522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.344522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.632874 (E_RNA) where: Base-Base interactions energy: -429.751 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.000 local terms energy: -168.881320 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -589.392191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.392191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.498213 (E_RNA) where: Base-Base interactions energy: -429.204 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.005 local terms energy: -160.288643 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -51.043 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: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -580.215768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.215768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.545286 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.003 local terms energy: -159.507618 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -49.313 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: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -579.471284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.471284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.700721 (E_RNA) where: Base-Base interactions energy: -419.467 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.002 local terms energy: -160.231088 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -50.816 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: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -569.417847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.417847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.671908 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.001 local terms energy: -150.653607 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -559.769820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.769820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.261573 (E_RNA) where: Base-Base interactions energy: -416.489 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.294 local terms energy: -143.627350 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -547.052025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.052025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.423123 (E_RNA) where: Base-Base interactions energy: -407.026 where: short stacking energy: -151.893 Base-Backbone interact. energy: -0.003 local terms energy: -140.394127 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -550.640254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.640254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.912398 (E_RNA) where: Base-Base interactions energy: -400.707 where: short stacking energy: -151.461 Base-Backbone interact. energy: -0.002 local terms energy: -150.203793 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.372 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: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -547.488391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.488391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.738921 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -153.102 Base-Backbone interact. energy: 2.471 local terms energy: -149.562573 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.422 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -539.126071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.126071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.446005 (E_RNA) where: Base-Base interactions energy: -385.186 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.012 local terms energy: -154.248205 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -598.504747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.504747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.725601 (E_RNA) where: Base-Base interactions energy: -425.105 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.000 local terms energy: -173.620130 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -599.104452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.104452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.295147 (E_RNA) where: Base-Base interactions energy: -432.638 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.003 local terms energy: -166.654607 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -32.342 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.490 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: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -587.441541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.441541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.639021 (E_RNA) where: Base-Base interactions energy: -437.179 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.001 local terms energy: -150.458691 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -51.761 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: 198 Temperature: 1.050000 Total energy: -580.927057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.556994 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.001 local terms energy: -167.427126 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -572.813395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.813395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.136885 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.361 local terms energy: -156.552706 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -51.723 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: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -567.779394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.779394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.844080 (E_RNA) where: Base-Base interactions energy: -419.664 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.289 local terms energy: -148.101678 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -552.559035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.559035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.044842 (E_RNA) where: Base-Base interactions energy: -411.742 where: short stacking energy: -156.504 Base-Backbone interact. energy: -0.010 local terms energy: -141.293542 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -554.922640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.922640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.484337 (E_RNA) where: Base-Base interactions energy: -399.861 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.011 local terms energy: -155.612150 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.916 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: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -522.005770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.005770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.180710 (E_RNA) where: Base-Base interactions energy: -390.958 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.015 local terms energy: -131.207502 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -527.048469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.048469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.574967 (E_RNA) where: Base-Base interactions energy: -401.585 where: short stacking energy: -150.321 Base-Backbone interact. energy: -0.009 local terms energy: -125.981690 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -46.799 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: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -601.905052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.905052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.077900 (E_RNA) where: Base-Base interactions energy: -432.364 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.000 local terms energy: -169.713548 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -588.341667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.341667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.533601 (E_RNA) where: Base-Base interactions energy: -428.585 where: short stacking energy: -161.578 Base-Backbone interact. energy: -0.005 local terms energy: -159.943367 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -584.864498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.864498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.971665 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.000 local terms energy: -165.236006 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -574.567128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.567128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.790614 (E_RNA) where: Base-Base interactions energy: -418.583 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.000 local terms energy: -156.207371 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -48.220 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: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -566.035438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.035438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.371259 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.004 local terms energy: -152.026521 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -47.884 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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -556.864607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.864607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.453761 (E_RNA) where: Base-Base interactions energy: -412.009 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.001 local terms energy: -145.443912 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -49.597 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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -558.153721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.153721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.580737 (E_RNA) where: Base-Base interactions energy: -405.542 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.001 local terms energy: -153.037826 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -536.553938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.553938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.838579 (E_RNA) where: Base-Base interactions energy: -392.495 where: short stacking energy: -148.447 Base-Backbone interact. energy: 1.273 local terms energy: -145.616392 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -544.911044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.911044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.051317 (E_RNA) where: Base-Base interactions energy: -399.963 where: short stacking energy: -148.387 Base-Backbone interact. energy: 0.001 local terms energy: -145.090110 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -46.888 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: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -523.704243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.704243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.842444 (E_RNA) where: Base-Base interactions energy: -382.977 where: short stacking energy: -145.075 Base-Backbone interact. energy: 1.246 local terms energy: -142.110834 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -46.627 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: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -598.639628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.639628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810036 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.000 local terms energy: -167.636275 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -50.712 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: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -586.461641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.461641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.627756 (E_RNA) where: Base-Base interactions energy: -426.235 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.004 local terms energy: -160.388323 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -587.427497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.427497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.644492 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.001 local terms energy: -159.772216 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -582.691842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.691842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.199017 (E_RNA) where: Base-Base interactions energy: -427.106 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.044 local terms energy: -156.049435 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -51.656 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -576.592275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.592275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.646742 (E_RNA) where: Base-Base interactions energy: -415.418 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.003 local terms energy: -161.225492 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -567.528725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.528725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.832486 (E_RNA) where: Base-Base interactions energy: -417.039 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.003 local terms energy: -150.790021 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -49.397 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: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -549.101047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.101047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.422943 (E_RNA) where: Base-Base interactions energy: -391.001 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.081 local terms energy: -158.340466 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -50.309 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: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -549.301215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.301215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.198359 (E_RNA) where: Base-Base interactions energy: -404.653 where: short stacking energy: -156.606 Base-Backbone interact. energy: -0.211 local terms energy: -145.333729 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -555.829408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.829408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.275099 (E_RNA) where: Base-Base interactions energy: -404.575 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.315 local terms energy: -151.385024 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -529.882810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.882810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.480784 (E_RNA) where: Base-Base interactions energy: -392.960 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.003 local terms energy: -137.517211 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -602.755683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.755683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.991341 (E_RNA) where: Base-Base interactions energy: -433.366 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.001 local terms energy: -169.624286 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -593.785108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.785108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.983102 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.001 local terms energy: -164.351691 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -52.026 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: 201 Temperature: 1.000000 Total energy: -584.942379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.942379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.251887 (E_RNA) where: Base-Base interactions energy: -429.771 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.010 local terms energy: -155.470387 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -579.115694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.115694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.278422 (E_RNA) where: Base-Base interactions energy: -414.232 where: short stacking energy: -161.689 Base-Backbone interact. energy: 0.065 local terms energy: -165.111228 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -575.914828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.914828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.209095 (E_RNA) where: Base-Base interactions energy: -423.025 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.000 local terms energy: -153.184333 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -49.736 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: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -566.206147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.206147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.455182 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -162.664 Base-Backbone interact. energy: -0.830 local terms energy: -147.767341 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -542.743038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.743038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.130957 (E_RNA) where: Base-Base interactions energy: -388.541 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.481 local terms energy: -154.109390 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -47.659 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: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -548.924723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.924723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.156830 (E_RNA) where: Base-Base interactions energy: -398.173 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.012 local terms energy: -150.972682 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -46.885 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: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -539.572482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.572482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.131900 (E_RNA) where: Base-Base interactions energy: -392.000 where: short stacking energy: -142.471 Base-Backbone interact. energy: -0.006 local terms energy: -148.125825 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -47.892 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: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -524.147893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.147893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.564655 (E_RNA) where: Base-Base interactions energy: -380.711 where: short stacking energy: -142.534 Base-Backbone interact. energy: -0.001 local terms energy: -143.852576 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -47.807 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: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -591.457434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.457434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.553865 (E_RNA) where: Base-Base interactions energy: -430.370 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.001 local terms energy: -161.182651 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -50.174 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: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -582.195444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.195444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.376216 (E_RNA) where: Base-Base interactions energy: -426.238 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.014 local terms energy: -156.125032 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -50.713 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: 202 Temperature: 1.000000 Total energy: -585.696973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.696973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.875127 (E_RNA) where: Base-Base interactions energy: -429.950 where: short stacking energy: -164.543 Base-Backbone interact. energy: 5.564 local terms energy: -161.488424 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -578.409631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.409631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.743777 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.001 local terms energy: -162.422582 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -50.973 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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -580.818272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.818272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.082573 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.001 local terms energy: -157.366829 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -52.264 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -566.193716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.193716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.663666 (E_RNA) where: Base-Base interactions energy: -420.455 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.011 local terms energy: -146.198025 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -49.516 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -569.867671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.867671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.968470 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.054 local terms energy: -154.691096 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.101 (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: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -562.006162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.006162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178114 (E_RNA) where: Base-Base interactions energy: -407.066 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.249 local terms energy: -154.863602 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -49.917 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: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -539.340431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.340431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.503378 (E_RNA) where: Base-Base interactions energy: -395.882 where: short stacking energy: -152.652 Base-Backbone interact. energy: -0.081 local terms energy: -143.540741 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -529.747728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.747728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.139058 (E_RNA) where: Base-Base interactions energy: -396.203 where: short stacking energy: -144.896 Base-Backbone interact. energy: -0.080 local terms energy: -133.856318 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -45.324 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: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -600.341621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.341621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.559252 (E_RNA) where: Base-Base interactions energy: -434.470 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.041 local terms energy: -167.323131 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -590.916477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.916477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.312992 (E_RNA) where: Base-Base interactions energy: -424.350 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.001 local terms energy: -166.961787 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -51.427 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: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -572.800485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.800485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.933340 (E_RNA) where: Base-Base interactions energy: -417.265 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.001 local terms energy: -155.667772 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -49.443 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: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -580.834549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.834549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.202447 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.003 local terms energy: -161.726499 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -50.323 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -565.329547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.329547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.867682 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -161.448 Base-Backbone interact. energy: 1.093 local terms energy: -153.438019 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -48.162 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: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -560.852886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.852886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.004408 (E_RNA) where: Base-Base interactions energy: -415.331 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.013 local terms energy: -145.661102 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -535.681319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.681319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.224562 (E_RNA) where: Base-Base interactions energy: -401.159 where: short stacking energy: -151.595 Base-Backbone interact. energy: 0.356 local terms energy: -139.209541 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -547.353647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.353647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.964139 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -146.951 Base-Backbone interact. energy: -0.633 local terms energy: -147.980853 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -47.627 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: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -546.899802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.899802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.041318 (E_RNA) where: Base-Base interactions energy: -403.935 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.003 local terms energy: -144.103796 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -49.348 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: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -533.934794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.934794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.157386 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.011 local terms energy: -143.005091 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -597.764067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.764067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.034567 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.001 local terms energy: -169.787139 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -595.845778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.845778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.962521 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.001 local terms energy: -164.816144 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -573.701104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.701104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.894105 (E_RNA) where: Base-Base interactions energy: -423.297 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.002 local terms energy: -150.595020 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -594.834319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.834319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.999590 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.043 local terms energy: -164.825497 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -51.131 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: 204 Temperature: 1.100000 Total energy: -574.354802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.354802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.708070 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.002 local terms energy: -150.302539 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -48.978 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: 204 Temperature: 1.150000 Total energy: -556.089081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.089081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.410530 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.028 local terms energy: -138.600013 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -543.751843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.751843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.043097 (E_RNA) where: Base-Base interactions energy: -403.729 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.124 local terms energy: -140.189674 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -532.271545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.271545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.676701 (E_RNA) where: Base-Base interactions energy: -390.634 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.059 local terms energy: -142.983557 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -545.371122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.371122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.430393 (E_RNA) where: Base-Base interactions energy: -395.891 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.042 local terms energy: -152.497008 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -535.886851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.886851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.382602 (E_RNA) where: Base-Base interactions energy: -389.022 where: short stacking energy: -148.050 Base-Backbone interact. energy: -0.303 local terms energy: -148.057206 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -593.182711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.182711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.355334 (E_RNA) where: Base-Base interactions energy: -427.222 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.001 local terms energy: -166.131711 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -592.283778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.283778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.455105 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.217 local terms energy: -161.156271 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -49.802 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: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -572.242297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.242297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.477229 (E_RNA) where: Base-Base interactions energy: -414.500 where: short stacking energy: -154.374 Base-Backbone interact. energy: -0.002 local terms energy: -157.975885 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -49.540 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: 205 Temperature: 1.050000 Total energy: -572.578031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.850848 (E_RNA) where: Base-Base interactions energy: -420.922 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.001 local terms energy: -151.928682 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -569.968094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.968094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.430621 (E_RNA) where: Base-Base interactions energy: -417.174 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.125 local terms energy: -153.131195 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -538.675524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.675524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.357586 (E_RNA) where: Base-Base interactions energy: -388.379 where: short stacking energy: -145.228 Base-Backbone interact. energy: -0.258 local terms energy: -151.720618 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -547.769596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.769596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.890821 (E_RNA) where: Base-Base interactions energy: -401.648 where: short stacking energy: -148.979 Base-Backbone interact. energy: 1.458 local terms energy: -147.700193 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -49.690 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: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -544.238412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.238412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.678605 (E_RNA) where: Base-Base interactions energy: -403.670 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.003 local terms energy: -141.991531 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -543.436121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.436121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.077928 (E_RNA) where: Base-Base interactions energy: -400.870 where: short stacking energy: -149.782 Base-Backbone interact. energy: -0.125 local terms energy: -144.246722 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -546.732617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.732617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.512580 (E_RNA) where: Base-Base interactions energy: -405.521 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.001 local terms energy: -141.989857 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -49.968 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: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -600.939573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.939573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.187640 (E_RNA) where: Base-Base interactions energy: -428.839 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.001 local terms energy: -172.379433 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.248 (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: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -599.763184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.763184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.329633 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -170.492 Base-Backbone interact. energy: 0.787 local terms energy: -170.354261 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -581.109521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.109521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.265379 (E_RNA) where: Base-Base interactions energy: -424.638 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.001 local terms energy: -156.676224 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.156 (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: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -578.123404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.123404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.805565 (E_RNA) where: Base-Base interactions energy: -415.356 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.022 local terms energy: -163.428293 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -552.991095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.991095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.492264 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -154.790 Base-Backbone interact. energy: -0.001 local terms energy: -151.663082 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -573.340446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.340446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.788517 (E_RNA) where: Base-Base interactions energy: -414.078 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.001 local terms energy: -159.708820 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -561.191191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.191191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.342197 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.001 local terms energy: -140.948260 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.114 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: 206 Temperature: 1.250000 Total energy: -536.754117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.754117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.564919 (E_RNA) where: Base-Base interactions energy: -400.198 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.004 local terms energy: -137.362280 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -527.015475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.015475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.396862 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -148.850 Base-Backbone interact. energy: -0.215 local terms energy: -142.973487 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.381 (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: 206 Temperature: 1.350000 Total energy: -541.125099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.125099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.686931 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.001 local terms energy: -137.061899 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -46.831 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: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -593.531923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.531923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.911911 (E_RNA) where: Base-Base interactions energy: -437.306 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.240 local terms energy: -156.366019 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -51.379 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: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -605.652050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.652050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.975781 (E_RNA) where: Base-Base interactions energy: -437.397 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.001 local terms energy: -168.577668 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -587.795604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.795604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.997760 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.007 local terms energy: -166.648599 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -52.121 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -579.494420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.494420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.058710 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.014 local terms energy: -159.255556 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -564.607310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.607310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.923646 (E_RNA) where: Base-Base interactions energy: -419.136 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.001 local terms energy: -145.786345 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -565.035059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.035059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.944760 (E_RNA) where: Base-Base interactions energy: -416.452 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.001 local terms energy: -150.023854 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -560.319989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.319989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.576410 (E_RNA) where: Base-Base interactions energy: -401.841 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.075 local terms energy: -158.660546 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.812 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: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -546.806678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.806678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.163683 (E_RNA) where: Base-Base interactions energy: -409.516 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.025 local terms energy: -138.693351 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -530.565574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.565574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.363627 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.047 local terms energy: -128.652208 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -50.068 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: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -528.396247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.396247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.716588 (E_RNA) where: Base-Base interactions energy: -391.529 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.021 local terms energy: -137.167398 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -599.607935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.607935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.917756 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -173.650 Base-Backbone interact. energy: -0.042 local terms energy: -166.399211 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -49.418 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: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -594.785660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.785660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.079465 (E_RNA) where: Base-Base interactions energy: -431.450 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.001 local terms energy: -163.628221 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -575.779770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.779770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.837255 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.001 local terms energy: -156.145461 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -578.046295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.046295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.294780 (E_RNA) where: Base-Base interactions energy: -419.222 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.001 local terms energy: -159.072540 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -570.204977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.204977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.275586 (E_RNA) where: Base-Base interactions energy: -419.476 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.005 local terms energy: -150.794476 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -49.937 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: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -551.102270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.102270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.641775 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.002 local terms energy: -136.183048 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -47.333 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: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -551.892048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.892048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.446703 (E_RNA) where: Base-Base interactions energy: -410.262 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.003 local terms energy: -142.181932 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -547.011707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.011707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.605997 (E_RNA) where: Base-Base interactions energy: -406.617 where: short stacking energy: -151.562 Base-Backbone interact. energy: -0.002 local terms energy: -140.986898 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -537.534181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.534181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.885106 (E_RNA) where: Base-Base interactions energy: -384.500 where: short stacking energy: -144.121 Base-Backbone interact. energy: -0.030 local terms energy: -153.354928 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -48.554 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: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -530.377689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.377689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.859043 (E_RNA) where: Base-Base interactions energy: -409.025 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.391 local terms energy: -121.442614 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -48.791 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: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -599.429284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.429284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.485871 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.000 local terms energy: -166.716116 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -584.415137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.415137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.585275 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.046 local terms energy: -162.212797 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -592.687942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.687942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.994542 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.001 local terms energy: -166.434877 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -50.836 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: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -575.197077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.197077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.408655 (E_RNA) where: Base-Base interactions energy: -415.904 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.003 local terms energy: -159.501278 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -51.280 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: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -569.778273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.778273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.966324 (E_RNA) where: Base-Base interactions energy: -420.724 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.002 local terms energy: -149.241227 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -554.979744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.979744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.298651 (E_RNA) where: Base-Base interactions energy: -416.353 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.001 local terms energy: -138.945075 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -44.640 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: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -547.626385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.626385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.791106 (E_RNA) where: Base-Base interactions energy: -409.275 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.005 local terms energy: -138.510446 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -47.471 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: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -549.313816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.313816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.774939 (E_RNA) where: Base-Base interactions energy: -406.019 where: short stacking energy: -151.104 Base-Backbone interact. energy: -0.002 local terms energy: -143.754212 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -44.093 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: 209 Temperature: 1.300000 Total energy: -542.919071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.919071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.220358 (E_RNA) where: Base-Base interactions energy: -399.749 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.017 local terms energy: -143.453820 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -49.928 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: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -532.385471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.385471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.167700 (E_RNA) where: Base-Base interactions energy: -392.664 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.415 local terms energy: -140.088545 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -46.382 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: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -587.237023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.237023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460935 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.213 local terms energy: -164.941357 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -592.141458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.141458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.458468 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.001 local terms energy: -165.816977 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -50.887 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: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -587.375282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.375282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.619087 (E_RNA) where: Base-Base interactions energy: -431.415 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.239 local terms energy: -155.965568 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -577.986813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.986813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.410857 (E_RNA) where: Base-Base interactions energy: -416.316 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.001 local terms energy: -162.093573 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -556.741821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.741821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.807309 (E_RNA) where: Base-Base interactions energy: -413.787 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.001 local terms energy: -143.019322 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -48.045 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -557.578912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.578912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.156942 (E_RNA) where: Base-Base interactions energy: -403.931 where: short stacking energy: -151.118 Base-Backbone interact. energy: -0.036 local terms energy: -154.189745 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.064 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: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -554.139078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.139078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.424929 (E_RNA) where: Base-Base interactions energy: -407.634 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.207 local terms energy: -146.609302 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -547.205200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.205200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.348186 (E_RNA) where: Base-Base interactions energy: -392.906 where: short stacking energy: -153.215 Base-Backbone interact. energy: -0.001 local terms energy: -158.578309 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -537.981222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.981222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.105248 (E_RNA) where: Base-Base interactions energy: -413.304 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.009 local terms energy: -124.792247 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -49.023 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: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -520.453994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.453994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.311681 (E_RNA) where: Base-Base interactions energy: -382.382 where: short stacking energy: -148.007 Base-Backbone interact. energy: -0.012 local terms energy: -138.917352 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -589.073477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.073477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.294681 (E_RNA) where: Base-Base interactions energy: -430.327 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.001 local terms energy: -159.295051 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -599.149850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.149850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.414419 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.002 local terms energy: -174.156715 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -582.292650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.292650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.564797 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.002 local terms energy: -153.363515 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -561.031337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.031337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.660982 (E_RNA) where: Base-Base interactions energy: -419.935 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.005 local terms energy: -141.720803 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -577.647183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.647183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.853756 (E_RNA) where: Base-Base interactions energy: -420.293 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.000 local terms energy: -157.560491 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -561.249214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.249214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.402006 (E_RNA) where: Base-Base interactions energy: -417.279 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.001 local terms energy: -144.122358 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -553.450325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.450325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.779886 (E_RNA) where: Base-Base interactions energy: -404.576 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.002 local terms energy: -149.201989 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -562.671628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.671628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.271905 (E_RNA) where: Base-Base interactions energy: -406.882 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.002 local terms energy: -156.388584 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -550.628775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.628775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.386381 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.122 local terms energy: -150.347230 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -524.948973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.948973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.508744 (E_RNA) where: Base-Base interactions energy: -382.200 where: short stacking energy: -141.845 Base-Backbone interact. energy: -0.001 local terms energy: -143.307292 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -45.423 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: 212 Temperature: 0.900000 Total energy: -597.182704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.182704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.539274 (E_RNA) where: Base-Base interactions energy: -432.417 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.001 local terms energy: -166.124254 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -593.461090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.461090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.676439 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.001 local terms energy: -165.735995 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -585.927203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.927203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.060423 (E_RNA) where: Base-Base interactions energy: -417.306 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.131 local terms energy: -168.623698 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -52.172 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: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -574.123791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.123791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.689418 (E_RNA) where: Base-Base interactions energy: -425.203 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.002 local terms energy: -149.484543 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -568.607921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.607921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.987225 (E_RNA) where: Base-Base interactions energy: -418.566 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.002 local terms energy: -150.419230 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -48.900 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: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -559.015079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.015079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.530891 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.001 local terms energy: -152.499987 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -555.656481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.656481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.887795 (E_RNA) where: Base-Base interactions energy: -403.873 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.002 local terms energy: -152.012956 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -47.018 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: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -542.144999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.144999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.284249 (E_RNA) where: Base-Base interactions energy: -406.238 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.005 local terms energy: -136.041104 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -46.224 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: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -533.151719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.151719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.699898 (E_RNA) where: Base-Base interactions energy: -391.357 where: short stacking energy: -149.823 Base-Backbone interact. energy: -0.008 local terms energy: -144.026476 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -529.319738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.319738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.126661 (E_RNA) where: Base-Base interactions energy: -394.733 where: short stacking energy: -147.783 Base-Backbone interact. energy: -0.161 local terms energy: -135.231999 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -47.600 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: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -599.732457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.732457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.142685 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.001 local terms energy: -170.551715 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -596.832197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.832197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.885254 (E_RNA) where: Base-Base interactions energy: -444.101 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.007 local terms energy: -152.778041 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -51.654 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: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -581.955598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.955598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066847 (E_RNA) where: Base-Base interactions energy: -423.752 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.002 local terms energy: -158.793166 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.111 (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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -578.484612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.484612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.965054 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.001 local terms energy: -157.169890 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -50.404 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: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -568.222699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.222699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.609319 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.019 local terms energy: -157.463123 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -567.610290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.610290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.974683 (E_RNA) where: Base-Base interactions energy: -414.653 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.002 local terms energy: -153.319135 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -544.941403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.941403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.188787 (E_RNA) where: Base-Base interactions energy: -407.817 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.003 local terms energy: -137.369428 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -46.225 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: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -544.223325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.223325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.365860 (E_RNA) where: Base-Base interactions energy: -403.834 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.006 local terms energy: -141.570647 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -547.321640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.321640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.274616 (E_RNA) where: Base-Base interactions energy: -399.336 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.000 local terms energy: -148.937770 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -48.282 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: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -518.181764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.181764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.582135 (E_RNA) where: Base-Base interactions energy: -389.447 where: short stacking energy: -149.098 Base-Backbone interact. energy: -0.003 local terms energy: -129.132696 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -607.571121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.571121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.927740 (E_RNA) where: Base-Base interactions energy: -430.780 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.000 local terms energy: -177.147420 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -50.499 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: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -587.186229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.186229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.397609 (E_RNA) where: Base-Base interactions energy: -425.773 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.003 local terms energy: -161.621099 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -51.675 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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -588.279649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.279649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.470715 (E_RNA) where: Base-Base interactions energy: -433.942 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.000 local terms energy: -154.528238 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.129 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: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -582.110084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.110084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.463624 (E_RNA) where: Base-Base interactions energy: -429.012 where: short stacking energy: -165.922 Base-Backbone interact. energy: -0.002 local terms energy: -153.974433 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -576.514273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.514273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.927701 (E_RNA) where: Base-Base interactions energy: -423.785 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.001 local terms energy: -153.142221 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -49.960 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: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -545.259410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.259410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.549091 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.007 local terms energy: -137.411622 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -47.864 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: 214 Temperature: 1.200000 Total energy: -552.045848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.045848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.468157 (E_RNA) where: Base-Base interactions energy: -396.035 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.001 local terms energy: -156.432428 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -544.304435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.304435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.497077 (E_RNA) where: Base-Base interactions energy: -402.648 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.056 local terms energy: -141.793600 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -530.931301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.931301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.542241 (E_RNA) where: Base-Base interactions energy: -410.735 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.004 local terms energy: -120.803124 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -534.732995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.732995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.107360 (E_RNA) where: Base-Base interactions energy: -402.470 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.261 local terms energy: -132.376835 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -44.672 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: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -592.759135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.759135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.836927 (E_RNA) where: Base-Base interactions energy: -431.522 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.001 local terms energy: -161.313842 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -587.315173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.315173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.423157 (E_RNA) where: Base-Base interactions energy: -429.927 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.001 local terms energy: -157.494768 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -591.343841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.343841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.561004 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.001 local terms energy: -155.642115 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -581.137509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.137509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.270037 (E_RNA) where: Base-Base interactions energy: -425.856 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.000 local terms energy: -155.413917 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -49.550 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: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -567.492457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.492457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.688436 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.002 local terms energy: -151.255372 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -48.625 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: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -564.380409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.380409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.906298 (E_RNA) where: Base-Base interactions energy: -411.218 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.000 local terms energy: -153.688216 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -47.268 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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -540.479532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.479532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.744811 (E_RNA) where: Base-Base interactions energy: -395.820 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.592 local terms energy: -144.332331 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -528.270239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.270239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.741978 (E_RNA) where: Base-Base interactions energy: -388.819 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.004 local terms energy: -139.918654 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -48.264 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: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -552.514458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.514458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.023461 (E_RNA) where: Base-Base interactions energy: -405.885 where: short stacking energy: -151.312 Base-Backbone interact. energy: -0.012 local terms energy: -147.126018 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -521.425256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.425256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.670365 (E_RNA) where: Base-Base interactions energy: -375.637 where: short stacking energy: -142.867 Base-Backbone interact. energy: -0.005 local terms energy: -146.028330 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -49.084 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: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -595.924516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.924516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.033204 (E_RNA) where: Base-Base interactions energy: -430.146 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.003 local terms energy: -165.884427 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -588.220959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.220959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.442979 (E_RNA) where: Base-Base interactions energy: -424.230 where: short stacking energy: -162.358 Base-Backbone interact. energy: 0.134 local terms energy: -164.346571 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.085 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -590.840668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.840668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256156 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.003 local terms energy: -171.037136 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -577.174466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.174466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.231567 (E_RNA) where: Base-Base interactions energy: -417.176 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.013 local terms energy: -160.042822 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -48.429 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: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -571.351415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.351415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.387368 (E_RNA) where: Base-Base interactions energy: -420.986 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.001 local terms energy: -150.400264 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -47.164 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: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -562.029369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.029369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.216019 (E_RNA) where: Base-Base interactions energy: -409.926 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.004 local terms energy: -152.285414 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.367 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: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -542.407528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.407528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.674707 (E_RNA) where: Base-Base interactions energy: -404.555 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.076 local terms energy: -138.044126 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -45.707 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: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -521.305671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.305671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.843590 (E_RNA) where: Base-Base interactions energy: -372.181 where: short stacking energy: -141.043 Base-Backbone interact. energy: -0.335 local terms energy: -149.327564 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -46.237 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: 216 Temperature: 1.300000 Total energy: -553.085823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.085823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.277100 (E_RNA) where: Base-Base interactions energy: -410.268 where: short stacking energy: -155.362 Base-Backbone interact. energy: -0.002 local terms energy: -143.007354 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -47.212 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: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -521.903735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.903735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.730652 (E_RNA) where: Base-Base interactions energy: -387.107 where: short stacking energy: -147.008 Base-Backbone interact. energy: -0.029 local terms energy: -135.595040 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -46.879 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: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -606.187150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.187150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.328092 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.001 local terms energy: -168.087968 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -583.794731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.794731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.073826 (E_RNA) where: Base-Base interactions energy: -433.834 where: short stacking energy: -166.269 Base-Backbone interact. energy: 1.478 local terms energy: -151.717796 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -571.087336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.087336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.252353 (E_RNA) where: Base-Base interactions energy: -418.196 where: short stacking energy: -157.504 Base-Backbone interact. energy: -0.001 local terms energy: -153.055162 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -581.674459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.674459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.742646 (E_RNA) where: Base-Base interactions energy: -425.247 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.000 local terms energy: -156.494796 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -48.292 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -567.029722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.029722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.197629 (E_RNA) where: Base-Base interactions energy: -417.981 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.284 local terms energy: -148.932471 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -555.817116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.817116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.156027 (E_RNA) where: Base-Base interactions energy: -411.130 where: short stacking energy: -153.769 Base-Backbone interact. energy: 0.144 local terms energy: -145.169437 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -544.293328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.293328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.710199 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.021 local terms energy: -131.845170 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -47.173 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: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -570.141280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.141280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.431578 (E_RNA) where: Base-Base interactions energy: -404.526 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.001 local terms energy: -165.904320 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -537.621122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.621122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.123093 (E_RNA) where: Base-Base interactions energy: -405.091 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.065 local terms energy: -132.967154 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -47.540 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: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -510.067099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.067099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.445175 (E_RNA) where: Base-Base interactions energy: -373.211 where: short stacking energy: -133.157 Base-Backbone interact. energy: -0.088 local terms energy: -137.145858 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -602.014436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.014436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.449515 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.001 local terms energy: -173.709098 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -50.517 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -594.002462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.002462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.062257 (E_RNA) where: Base-Base interactions energy: -431.508 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.002 local terms energy: -162.552446 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -581.384015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.384015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.647806 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.123 local terms energy: -158.085244 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -570.771766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.771766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123560 (E_RNA) where: Base-Base interactions energy: -415.641 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.001 local terms energy: -155.481732 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -560.437317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.437317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.685832 (E_RNA) where: Base-Base interactions energy: -412.413 where: short stacking energy: -151.112 Base-Backbone interact. energy: -0.004 local terms energy: -148.269247 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.823 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: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -571.374922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.374922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.909362 (E_RNA) where: Base-Base interactions energy: -421.886 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.003 local terms energy: -152.359027 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -563.235268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.235268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.422422 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.004 local terms energy: -156.631243 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -48.222 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: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -538.891503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.891503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.160078 (E_RNA) where: Base-Base interactions energy: -401.995 where: short stacking energy: -145.678 Base-Backbone interact. energy: -0.003 local terms energy: -137.161781 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -556.098594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.098594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.302539 (E_RNA) where: Base-Base interactions energy: -408.446 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.010 local terms energy: -147.845790 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -48.743 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: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -531.376502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.376502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.808957 (E_RNA) where: Base-Base interactions energy: -385.701 where: short stacking energy: -149.089 Base-Backbone interact. energy: -0.046 local terms energy: -146.061542 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -600.628374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.628374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.804051 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.001 local terms energy: -169.677248 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -51.246 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: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -589.475045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.475045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.563459 (E_RNA) where: Base-Base interactions energy: -425.222 where: short stacking energy: -162.921 Base-Backbone interact. energy: 1.131 local terms energy: -165.473162 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -583.196321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.196321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.466747 (E_RNA) where: Base-Base interactions energy: -423.062 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.000 local terms energy: -160.404018 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -47.417 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: 219 Temperature: 1.050000 Total energy: -573.165438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.165438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.342061 (E_RNA) where: Base-Base interactions energy: -419.011 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.007 local terms energy: -154.323802 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -49.059 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: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -562.413987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.413987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.704784 (E_RNA) where: Base-Base interactions energy: -408.230 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.004 local terms energy: -154.470960 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -46.675 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: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -578.608858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.608858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048761 (E_RNA) where: Base-Base interactions energy: -418.555 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.002 local terms energy: -160.491967 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -544.557772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.557772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.774174 (E_RNA) where: Base-Base interactions energy: -406.779 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.124 local terms energy: -139.835270 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -538.937768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.937768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.722666 (E_RNA) where: Base-Base interactions energy: -397.991 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.001 local terms energy: -141.730813 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -528.222884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.222884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.179659 (E_RNA) where: Base-Base interactions energy: -391.366 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.021 local terms energy: -137.792648 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -537.034756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.034756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.838642 (E_RNA) where: Base-Base interactions energy: -399.110 where: short stacking energy: -151.184 Base-Backbone interact. energy: -0.161 local terms energy: -138.567050 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -49.804 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: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -603.210864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.210864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.328354 (E_RNA) where: Base-Base interactions energy: -431.560 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.000 local terms energy: -172.500600 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -598.204653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.204653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305078 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.001 local terms energy: -158.343874 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -50.776 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: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -601.184772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.365076 (E_RNA) where: Base-Base interactions energy: -433.597 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.005 local terms energy: -167.763093 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.894 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: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -572.503299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.503299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.644362 (E_RNA) where: Base-Base interactions energy: -417.110 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.004 local terms energy: -155.531010 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -46.797 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: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -567.986731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.986731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.239805 (E_RNA) where: Base-Base interactions energy: -416.877 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.142 local terms energy: -151.220733 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -572.539484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.539484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.968688 (E_RNA) where: Base-Base interactions energy: -408.974 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.001 local terms energy: -163.994274 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -52.588 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: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -549.963006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.963006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.536548 (E_RNA) where: Base-Base interactions energy: -414.704 where: short stacking energy: -156.013 Base-Backbone interact. energy: -0.007 local terms energy: -135.825065 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -539.735047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.735047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.006852 (E_RNA) where: Base-Base interactions energy: -388.970 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.005 local terms energy: -151.031892 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.272 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: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -546.977079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.977079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.365167 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.007 local terms energy: -149.750865 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -524.456497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.456497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.993535 (E_RNA) where: Base-Base interactions energy: -392.299 where: short stacking energy: -148.052 Base-Backbone interact. energy: -0.345 local terms energy: -132.349053 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -47.315 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: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -603.320884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.320884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.421370 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.042 local terms energy: -168.119674 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -587.882625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.882625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.061106 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.000 local terms energy: -157.134115 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -585.568484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.568484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717978 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.001 local terms energy: -156.921721 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -573.615276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.615276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.042583 (E_RNA) where: Base-Base interactions energy: -428.304 where: short stacking energy: -166.463 Base-Backbone interact. energy: -0.240 local terms energy: -145.499222 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -571.146173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.146173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.397633 (E_RNA) where: Base-Base interactions energy: -425.526 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.002 local terms energy: -145.869723 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -561.149912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.149912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.418873 (E_RNA) where: Base-Base interactions energy: -410.445 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.021 local terms energy: -150.953117 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -50.303 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: 221 Temperature: 1.200000 Total energy: -563.106049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.106049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.593504 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -150.147 Base-Backbone interact. energy: -0.001 local terms energy: -157.362718 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -50.127 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: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -556.305010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.305010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.065955 (E_RNA) where: Base-Base interactions energy: -407.570 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.304 local terms energy: -149.191771 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -48.541 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: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -545.345997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.345997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.768581 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -152.326 Base-Backbone interact. energy: 0.562 local terms energy: -143.270808 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -522.657920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.657920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.412854 (E_RNA) where: Base-Base interactions energy: -378.798 where: short stacking energy: -147.683 Base-Backbone interact. energy: -0.572 local terms energy: -147.042848 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -597.497361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.497361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.629512 (E_RNA) where: Base-Base interactions energy: -440.866 where: short stacking energy: -172.974 Base-Backbone interact. energy: -0.001 local terms energy: -156.762948 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -590.995921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.995921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.085433 (E_RNA) where: Base-Base interactions energy: -425.579 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.006 local terms energy: -165.500017 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -49.063 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: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -585.844395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.844395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.042835 (E_RNA) where: Base-Base interactions energy: -424.330 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.004 local terms energy: -161.708851 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -572.960868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.960868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.112912 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.000 local terms energy: -153.272449 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -51.253 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: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -569.644393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.644393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.983172 (E_RNA) where: Base-Base interactions energy: -420.451 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.001 local terms energy: -149.530686 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -47.550 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: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -562.738502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.738502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.878988 (E_RNA) where: Base-Base interactions energy: -414.358 where: short stacking energy: -156.818 Base-Backbone interact. energy: 2.150 local terms energy: -150.670833 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -566.209487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.209487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.580032 (E_RNA) where: Base-Base interactions energy: -411.907 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.249 local terms energy: -154.423784 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -555.973133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.973133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.500061 (E_RNA) where: Base-Base interactions energy: -402.927 where: short stacking energy: -151.911 Base-Backbone interact. energy: -0.001 local terms energy: -153.572578 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -50.189 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: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -536.712413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.712413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.962194 (E_RNA) where: Base-Base interactions energy: -399.797 where: short stacking energy: -151.320 Base-Backbone interact. energy: -0.002 local terms energy: -137.163292 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -47.662 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: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -518.148159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.148159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.684725 (E_RNA) where: Base-Base interactions energy: -383.960 where: short stacking energy: -142.943 Base-Backbone interact. energy: -0.002 local terms energy: -134.723213 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -49.296 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -596.867549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.867549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.067438 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.122 local terms energy: -162.712124 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -50.131 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: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -589.479931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.479931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.739608 (E_RNA) where: Base-Base interactions energy: -434.881 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.000 local terms energy: -154.858022 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -50.739 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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -579.395245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.395245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.626822 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.003 local terms energy: -155.994668 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.883 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: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -569.916518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.916518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374524 (E_RNA) where: Base-Base interactions energy: -413.399 where: short stacking energy: -154.500 Base-Backbone interact. energy: -0.003 local terms energy: -156.972735 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -563.213573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.213573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.523537 (E_RNA) where: Base-Base interactions energy: -403.501 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.198 local terms energy: -160.124720 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -553.313500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.313500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721641 (E_RNA) where: Base-Base interactions energy: -398.905 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.005 local terms energy: -154.811926 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -561.240897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.240897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.664874 (E_RNA) where: Base-Base interactions energy: -409.054 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.304 local terms energy: -152.307188 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -531.348278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.348278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.830996 (E_RNA) where: Base-Base interactions energy: -393.301 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.019 local terms energy: -138.510795 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -47.016 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: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -548.628808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.628808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.450963 (E_RNA) where: Base-Base interactions energy: -396.922 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.001 local terms energy: -152.527922 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -47.195 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: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -533.564251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.564251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.621335 (E_RNA) where: Base-Base interactions energy: -401.339 where: short stacking energy: -150.635 Base-Backbone interact. energy: -0.006 local terms energy: -132.277135 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -46.377 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: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -607.615449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.615449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.775749 (E_RNA) where: Base-Base interactions energy: -443.585 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.001 local terms energy: -164.190304 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -586.792164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.792164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.981176 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.001 local terms energy: -156.081685 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.793 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: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -580.094886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.094886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.339805 (E_RNA) where: Base-Base interactions energy: -414.069 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.001 local terms energy: -166.269770 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -575.248076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.248076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.473122 (E_RNA) where: Base-Base interactions energy: -435.213 where: short stacking energy: -170.883 Base-Backbone interact. energy: 1.534 local terms energy: -141.793571 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -48.637 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: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -553.041999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.041999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.343147 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.051 local terms energy: -137.740361 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -43.428 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: 224 Temperature: 1.150000 Total energy: -559.534363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.534363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.220026 (E_RNA) where: Base-Base interactions energy: -412.976 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.002 local terms energy: -147.241745 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -559.600746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.600746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.837787 (E_RNA) where: Base-Base interactions energy: -418.451 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.001 local terms energy: -141.386159 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -536.647394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.647394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.015323 (E_RNA) where: Base-Base interactions energy: -400.150 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.049 local terms energy: -136.816443 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -538.476537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.476537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.679108 (E_RNA) where: Base-Base interactions energy: -391.205 where: short stacking energy: -142.087 Base-Backbone interact. energy: 0.223 local terms energy: -147.697711 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -48.933 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: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -533.937640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.937640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.606584 (E_RNA) where: Base-Base interactions energy: -396.056 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.044 local terms energy: -138.505899 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -598.445582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.445582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.798293 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.000 local terms energy: -166.575162 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.261 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: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -590.142591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.142591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.260268 (E_RNA) where: Base-Base interactions energy: -433.857 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.002 local terms energy: -156.401314 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -49.141 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: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -584.729466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.729466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.086846 (E_RNA) where: Base-Base interactions energy: -428.326 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.009 local terms energy: -156.752016 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -48.473 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: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -574.967879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.967879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.116669 (E_RNA) where: Base-Base interactions energy: -424.214 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.117 local terms energy: -150.956426 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -552.126992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.126992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.535911 (E_RNA) where: Base-Base interactions energy: -404.344 where: short stacking energy: -148.441 Base-Backbone interact. energy: -0.001 local terms energy: -148.191521 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -572.801738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.801738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.978218 (E_RNA) where: Base-Base interactions energy: -423.148 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.000 local terms energy: -149.830115 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -540.202994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.202994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.655936 (E_RNA) where: Base-Base interactions energy: -393.713 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.575 local terms energy: -146.368488 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -559.894471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.894471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.306572 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.004 local terms energy: -139.990686 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -530.733893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.733893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.441096 (E_RNA) where: Base-Base interactions energy: -385.339 where: short stacking energy: -147.182 Base-Backbone interact. energy: -0.010 local terms energy: -146.092378 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -47.098 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: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -524.002584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.002584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.316896 (E_RNA) where: Base-Base interactions energy: -379.263 where: short stacking energy: -144.077 Base-Backbone interact. energy: -0.019 local terms energy: -148.034702 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -599.546352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.546352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.738243 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.001 local terms energy: -164.617764 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -51.285 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: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -585.686045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.686045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.203585 (E_RNA) where: Base-Base interactions energy: -426.029 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.000 local terms energy: -160.423022 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -575.929442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.929442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.280245 (E_RNA) where: Base-Base interactions energy: -417.056 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.284 local terms energy: -158.940125 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -574.858189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.858189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.010878 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.008 local terms energy: -151.754890 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -49.702 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: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -576.483554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.483554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.553640 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -161.599 Base-Backbone interact. energy: 0.386 local terms energy: -149.712866 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -559.647261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.647261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.771799 (E_RNA) where: Base-Base interactions energy: -407.730 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.001 local terms energy: -152.041501 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -49.546 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: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -549.659422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.659422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.939893 (E_RNA) where: Base-Base interactions energy: -411.622 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.249 local terms energy: -138.069195 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.436 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: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -549.015887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.015887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.557505 (E_RNA) where: Base-Base interactions energy: -403.889 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.239 local terms energy: -145.429973 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -551.721348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.721348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.390914 (E_RNA) where: Base-Base interactions energy: -402.692 where: short stacking energy: -150.995 Base-Backbone interact. energy: -0.003 local terms energy: -149.695241 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -537.976037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.976037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.750990 (E_RNA) where: Base-Base interactions energy: -398.112 where: short stacking energy: -152.317 Base-Backbone interact. energy: 0.426 local terms energy: -142.064454 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -595.390395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.390395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.667069 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.007 local terms energy: -167.175728 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -591.230476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.230476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.638804 (E_RNA) where: Base-Base interactions energy: -433.107 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.022 local terms energy: -158.510470 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -581.611982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.611982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.973430 (E_RNA) where: Base-Base interactions energy: -421.501 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.000 local terms energy: -160.471979 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -583.524890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.524890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.646463 (E_RNA) where: Base-Base interactions energy: -427.301 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.000 local terms energy: -156.345505 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -570.642243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.642243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.642243 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.001 local terms energy: -157.859761 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -563.148844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.148844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.614707 (E_RNA) where: Base-Base interactions energy: -411.474 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.010 local terms energy: -152.130834 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -51.843 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: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -560.296181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.296181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.453164 (E_RNA) where: Base-Base interactions energy: -408.120 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.009 local terms energy: -152.323798 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -48.248 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: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -537.484206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.484206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.463718 (E_RNA) where: Base-Base interactions energy: -397.571 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.279 local terms energy: -140.613187 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -539.734254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.734254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.357839 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -154.107 Base-Backbone interact. energy: -0.002 local terms energy: -139.203069 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -525.223714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.223714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.588108 (E_RNA) where: Base-Base interactions energy: -386.193 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.578 local terms energy: -138.816534 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -49.193 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: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -599.619489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.619489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.638502 (E_RNA) where: Base-Base interactions energy: -433.612 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.003 local terms energy: -166.023629 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -49.888 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: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -593.581012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.581012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.737124 (E_RNA) where: Base-Base interactions energy: -431.633 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.002 local terms energy: -162.533157 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.156 (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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -580.233853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.233853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.666404 (E_RNA) where: Base-Base interactions energy: -433.864 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.000 local terms energy: -146.802441 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -583.161788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.161788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.587625 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.004 local terms energy: -161.928818 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -52.233 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: 228 Temperature: 1.100000 Total energy: -561.517361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.517361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.694431 (E_RNA) where: Base-Base interactions energy: -412.223 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.019 local terms energy: -149.452375 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -49.825 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: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -559.510593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.510593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.879954 (E_RNA) where: Base-Base interactions energy: -412.484 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.009 local terms energy: -147.387590 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -48.964 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: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -546.177668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.177668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.400749 (E_RNA) where: Base-Base interactions energy: -403.112 where: short stacking energy: -150.770 Base-Backbone interact. energy: -0.001 local terms energy: -143.287764 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -47.401 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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -548.016048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.016048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.273432 (E_RNA) where: Base-Base interactions energy: -390.733 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.045 local terms energy: -157.494816 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -48.420 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: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -531.500052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.500052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.437961 (E_RNA) where: Base-Base interactions energy: -406.248 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.011 local terms energy: -126.178438 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -44.555 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: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -514.069996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.069996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.133012 (E_RNA) where: Base-Base interactions energy: -385.889 where: short stacking energy: -149.330 Base-Backbone interact. energy: -0.242 local terms energy: -130.002369 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -596.662086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.662086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.012531 (E_RNA) where: Base-Base interactions energy: -425.989 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.001 local terms energy: -171.022470 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -49.268 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: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -592.857079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.857079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.304366 (E_RNA) where: Base-Base interactions energy: -428.151 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.003 local terms energy: -165.150380 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -49.667 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: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -581.527893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.527893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.113488 (E_RNA) where: Base-Base interactions energy: -422.125 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.003 local terms energy: -159.986195 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -577.992171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.992171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.723378 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.001 local terms energy: -155.049361 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -554.710102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.710102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.830306 (E_RNA) where: Base-Base interactions energy: -404.198 where: short stacking energy: -152.585 Base-Backbone interact. energy: -0.061 local terms energy: -154.737225 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -573.393349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.393349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.983783 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.011 local terms energy: -156.612333 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -551.466026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.466026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.630150 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -159.568 Base-Backbone interact. energy: 1.087 local terms energy: -138.686969 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -49.196 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: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -556.322772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.322772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.699852 (E_RNA) where: Base-Base interactions energy: -405.898 where: short stacking energy: -151.878 Base-Backbone interact. energy: -0.003 local terms energy: -150.798466 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -533.042994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.042994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.552767 (E_RNA) where: Base-Base interactions energy: -392.925 where: short stacking energy: -148.737 Base-Backbone interact. energy: -0.013 local terms energy: -140.615170 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -49.525 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: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -540.825817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.825817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.274598 (E_RNA) where: Base-Base interactions energy: -403.635 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.003 local terms energy: -137.636706 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -599.572583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.572583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804589 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.001 local terms energy: -168.072422 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -51.119 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: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -590.093017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.093017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.164793 (E_RNA) where: Base-Base interactions energy: -427.476 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.002 local terms energy: -162.687199 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -50.084 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: 230 Temperature: 1.000000 Total energy: -585.450916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.450916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.795647 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -162.236 Base-Backbone interact. energy: -0.015 local terms energy: -157.808791 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -581.754741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.754741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.167279 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.005 local terms energy: -156.911889 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -48.322 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: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -576.532097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.532097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959966 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.004 local terms energy: -155.218799 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.730 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: 230 Temperature: 1.150000 Total energy: -569.762017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.762017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.057924 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.001 local terms energy: -144.475938 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -559.592643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.592643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.141601 (E_RNA) where: Base-Base interactions energy: -419.691 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.015 local terms energy: -141.435434 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -533.177775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.177775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.624865 (E_RNA) where: Base-Base interactions energy: -397.064 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.001 local terms energy: -136.560378 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -518.562390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.562390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.695315 (E_RNA) where: Base-Base interactions energy: -388.144 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.091 local terms energy: -131.460879 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -47.926 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: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -519.376748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.376748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.818561 (E_RNA) where: Base-Base interactions energy: -385.466 where: short stacking energy: -149.370 Base-Backbone interact. energy: -0.023 local terms energy: -135.329604 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -601.354591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.354591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.654766 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.005 local terms energy: -169.751422 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -594.054313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.054313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.263108 (E_RNA) where: Base-Base interactions energy: -430.809 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.009 local terms energy: -163.445874 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -581.405672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.405672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.858801 (E_RNA) where: Base-Base interactions energy: -421.862 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.007 local terms energy: -159.989020 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -582.446964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.446964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.668730 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.001 local terms energy: -161.578859 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -565.341209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.341209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.817482 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.001 local terms energy: -154.373325 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.683 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -571.506143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.506143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.792635 (E_RNA) where: Base-Base interactions energy: -411.644 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.001 local terms energy: -160.148237 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -48.558 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: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -557.358729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.358729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.051796 (E_RNA) where: Base-Base interactions energy: -410.316 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.135 local terms energy: -147.600704 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -538.351791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.351791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.588065 (E_RNA) where: Base-Base interactions energy: -398.234 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.104 local terms energy: -140.249899 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -50.154 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: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -535.185752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.185752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.597166 (E_RNA) where: Base-Base interactions energy: -389.325 where: short stacking energy: -149.087 Base-Backbone interact. energy: -0.001 local terms energy: -146.271254 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -44.427 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: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -526.023214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.023214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.708834 (E_RNA) where: Base-Base interactions energy: -391.928 where: short stacking energy: -148.141 Base-Backbone interact. energy: -0.019 local terms energy: -135.009204 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -600.296707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.296707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.691094 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.001 local terms energy: -168.264485 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -590.874817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.874817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.134800 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.000 local terms energy: -169.657419 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -587.421382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.421382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.620413 (E_RNA) where: Base-Base interactions energy: -426.500 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.002 local terms energy: -161.119016 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.273 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: 232 Temperature: 1.050000 Total energy: -569.944313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.944313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.019968 (E_RNA) where: Base-Base interactions energy: -422.259 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.002 local terms energy: -147.758350 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -49.404 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: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -578.103322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.103322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.286634 (E_RNA) where: Base-Base interactions energy: -415.709 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.149 local terms energy: -162.428333 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.266 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: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -559.181110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.181110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.477229 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -157.720 Base-Backbone interact. energy: -0.010 local terms energy: -146.990305 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -557.668234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.668234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.174352 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -154.669 Base-Backbone interact. energy: -0.010 local terms energy: -154.248498 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -50.766 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: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -540.720879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.720879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.044533 (E_RNA) where: Base-Base interactions energy: -393.507 where: short stacking energy: -151.642 Base-Backbone interact. energy: 1.474 local terms energy: -149.573923 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -541.578096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.578096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.897743 (E_RNA) where: Base-Base interactions energy: -392.668 where: short stacking energy: -144.483 Base-Backbone interact. energy: -0.001 local terms energy: -149.228688 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -48.873 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: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -531.280126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.280126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.537415 (E_RNA) where: Base-Base interactions energy: -393.280 where: short stacking energy: -144.382 Base-Backbone interact. energy: -0.000 local terms energy: -138.256742 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -596.944324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.944324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.064001 (E_RNA) where: Base-Base interactions energy: -428.840 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.001 local terms energy: -168.222834 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -592.885722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.885722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.897194 (E_RNA) where: Base-Base interactions energy: -428.152 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.000 local terms energy: -164.744951 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -51.153 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: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -584.750904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.750904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.068031 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.001 local terms energy: -168.615654 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -572.477662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.477662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.893701 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.001 local terms energy: -153.007285 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -573.577550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.664563 (E_RNA) where: Base-Base interactions energy: -416.350 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.002 local terms energy: -157.312306 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -567.065746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.065746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.383969 (E_RNA) where: Base-Base interactions energy: -416.934 where: short stacking energy: -158.341 Base-Backbone interact. energy: -0.126 local terms energy: -150.324266 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -51.612 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: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -555.965911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.965911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.713138 (E_RNA) where: Base-Base interactions energy: -408.722 where: short stacking energy: -157.901 Base-Backbone interact. energy: 0.003 local terms energy: -152.534592 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -540.567451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.567451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.204967 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -150.845 Base-Backbone interact. energy: -0.279 local terms energy: -143.987362 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -537.519128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.519128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.818098 (E_RNA) where: Base-Base interactions energy: -413.831 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.012 local terms energy: -123.975954 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -9.675 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -46.811 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: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -538.794178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.794178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.411397 (E_RNA) where: Base-Base interactions energy: -384.396 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.000 local terms energy: -155.015533 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -600.161930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.161930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.252010 (E_RNA) where: Base-Base interactions energy: -434.906 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.021 local terms energy: -165.324937 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.304 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: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -598.996566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.996566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.252944 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.003 local terms energy: -170.542265 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -581.918147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.918147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.226558 (E_RNA) where: Base-Base interactions energy: -427.443 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.001 local terms energy: -154.782489 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -575.532872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.532872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.781844 (E_RNA) where: Base-Base interactions energy: -416.621 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.004 local terms energy: -159.156589 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.513 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: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -577.276502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.276502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.811967 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.002 local terms energy: -151.754311 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -575.550506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.550506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.853063 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -161.460 Base-Backbone interact. energy: 0.158 local terms energy: -158.214828 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -548.670104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.670104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.089883 (E_RNA) where: Base-Base interactions energy: -411.917 where: short stacking energy: -156.135 Base-Backbone interact. energy: 1.094 local terms energy: -138.784764 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -539.592521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.592521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.252228 (E_RNA) where: Base-Base interactions energy: -393.895 where: short stacking energy: -155.747 Base-Backbone interact. energy: -0.577 local terms energy: -147.706752 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -550.828802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.828802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.128601 (E_RNA) where: Base-Base interactions energy: -411.764 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.025 local terms energy: -139.339344 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -46.496 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: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -546.739603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.739603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.576615 (E_RNA) where: Base-Base interactions energy: -398.635 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.001 local terms energy: -148.940603 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -48.642 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: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -599.124193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.124193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.472955 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -165.184 Base-Backbone interact. energy: -0.000 local terms energy: -167.983257 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.136 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: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -594.061143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.061143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.522724 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.001 local terms energy: -161.176671 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -581.069535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.069535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.614929 (E_RNA) where: Base-Base interactions energy: -419.645 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.001 local terms energy: -161.968018 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -574.110131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.206028 (E_RNA) where: Base-Base interactions energy: -411.833 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.023 local terms energy: -162.541550 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -573.237820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.237820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.393300 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -169.561 Base-Backbone interact. energy: -0.052 local terms energy: -149.515014 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -574.819351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.819351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.180245 (E_RNA) where: Base-Base interactions energy: -412.565 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.000 local terms energy: -162.615266 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -564.476391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.476391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.097262 (E_RNA) where: Base-Base interactions energy: -414.792 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.001 local terms energy: -150.303884 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -50.009 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: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -547.957828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.957828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.232702 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.285 local terms energy: -140.778062 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -50.197 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: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -537.972334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.972334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.553518 (E_RNA) where: Base-Base interactions energy: -394.024 where: short stacking energy: -151.025 Base-Backbone interact. energy: -0.069 local terms energy: -144.788251 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -528.510131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.510131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.097692 (E_RNA) where: Base-Base interactions energy: -394.731 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.640 local terms energy: -133.726654 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -598.982482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.982482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.048081 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.043 local terms energy: -165.935435 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -591.485628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.485628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850890 (E_RNA) where: Base-Base interactions energy: -424.184 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.002 local terms energy: -167.665070 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -580.702789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.702789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.889706 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.003 local terms energy: -159.190084 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -568.777481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.777481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.388414 (E_RNA) where: Base-Base interactions energy: -414.582 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.003 local terms energy: -155.287810 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -564.726599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.726599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.398875 (E_RNA) where: Base-Base interactions energy: -402.780 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.002 local terms energy: -162.616346 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -51.347 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: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -557.825946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.825946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.377548 (E_RNA) where: Base-Base interactions energy: -408.816 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.012 local terms energy: -149.548984 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -556.762301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.762301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.059125 (E_RNA) where: Base-Base interactions energy: -406.699 where: short stacking energy: -156.497 Base-Backbone interact. energy: 0.069 local terms energy: -150.429130 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -46.251 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: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -537.757768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.757768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.166345 (E_RNA) where: Base-Base interactions energy: -402.390 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.002 local terms energy: -135.774732 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -48.191 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: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -525.606146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.606146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.592704 (E_RNA) where: Base-Base interactions energy: -392.518 where: short stacking energy: -147.687 Base-Backbone interact. energy: -0.247 local terms energy: -133.827078 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -542.815488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.815488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.079677 (E_RNA) where: Base-Base interactions energy: -400.075 where: short stacking energy: -154.759 Base-Backbone interact. energy: -0.000 local terms energy: -143.091718 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -599.087689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.087689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.156227 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.000 local terms energy: -164.963931 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -599.353450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.353450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.467588 (E_RNA) where: Base-Base interactions energy: -432.408 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.000 local terms energy: -167.059159 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -50.541 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: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -585.409018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.409018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.685665 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.023 local terms energy: -160.355759 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -49.744 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: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -579.532993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.532993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.971940 (E_RNA) where: Base-Base interactions energy: -414.977 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.004 local terms energy: -165.108824 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -561.530282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.530282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.685749 (E_RNA) where: Base-Base interactions energy: -413.089 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.195 local terms energy: -148.401964 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -562.978069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.978069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.394173 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.022 local terms energy: -149.243533 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -552.428280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.428280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.995271 (E_RNA) where: Base-Base interactions energy: -404.470 where: short stacking energy: -157.293 Base-Backbone interact. energy: 2.504 local terms energy: -151.028802 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -536.947677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.947677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.943196 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -146.614 Base-Backbone interact. energy: -0.003 local terms energy: -143.268249 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -527.462752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.462752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.051402 (E_RNA) where: Base-Base interactions energy: -387.863 where: short stacking energy: -146.507 Base-Backbone interact. energy: -0.009 local terms energy: -140.178795 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -43.719 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: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -546.593577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.593577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.807781 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.033 local terms energy: -139.719058 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -610.811626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.811626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.196420 (E_RNA) where: Base-Base interactions energy: -438.295 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.000 local terms energy: -172.901541 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -592.009526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.009526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.162300 (E_RNA) where: Base-Base interactions energy: -430.463 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.001 local terms energy: -161.699058 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -579.009619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.009619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.575334 (E_RNA) where: Base-Base interactions energy: -422.392 where: short stacking energy: -162.329 Base-Backbone interact. energy: 0.072 local terms energy: -157.255365 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -583.657559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.657559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.962547 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.001 local terms energy: -168.268952 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -565.511240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.511240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.705340 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.003 local terms energy: -146.024054 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -554.369755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.369755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.789558 (E_RNA) where: Base-Base interactions energy: -409.321 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.004 local terms energy: -145.464360 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -553.196600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.196600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.717099 (E_RNA) where: Base-Base interactions energy: -407.349 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.001 local terms energy: -146.367105 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -535.454808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.454808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.990302 (E_RNA) where: Base-Base interactions energy: -393.242 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.004 local terms energy: -143.069445 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.535 (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: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -531.897855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.897855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.245255 (E_RNA) where: Base-Base interactions energy: -388.547 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.042 local terms energy: -143.656193 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -539.220682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.220682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.484285 (E_RNA) where: Base-Base interactions energy: -400.719 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.010 local terms energy: -138.754930 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -595.500169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.500169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.776126 (E_RNA) where: Base-Base interactions energy: -431.628 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.001 local terms energy: -164.147061 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -52.316 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: 239 Temperature: 0.950000 Total energy: -591.431045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.431045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.767128 (E_RNA) where: Base-Base interactions energy: -425.310 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.000 local terms energy: -166.457132 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -50.331 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: 239 Temperature: 1.000000 Total energy: -579.276007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.276007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.550266 (E_RNA) where: Base-Base interactions energy: -423.756 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.002 local terms energy: -155.792489 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -565.487223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.487223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.912621 (E_RNA) where: Base-Base interactions energy: -422.547 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.004 local terms energy: -143.360971 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -46.645 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: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -576.146468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.146468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.502369 (E_RNA) where: Base-Base interactions energy: -420.508 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.002 local terms energy: -155.993171 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -565.191909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.191909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.690986 (E_RNA) where: Base-Base interactions energy: -412.060 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.033 local terms energy: -153.598287 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -48.806 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: 239 Temperature: 1.200000 Total energy: -548.633769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.633769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.100009 (E_RNA) where: Base-Base interactions energy: -396.185 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.007 local terms energy: -152.908062 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -46.520 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: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -549.788233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.788233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.141643 (E_RNA) where: Base-Base interactions energy: -401.177 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.037 local terms energy: -148.927897 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -46.633 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: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -538.874765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.874765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.337462 (E_RNA) where: Base-Base interactions energy: -401.956 where: short stacking energy: -152.154 Base-Backbone interact. energy: -0.002 local terms energy: -137.379205 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -49.472 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: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -535.370706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.370706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.607940 (E_RNA) where: Base-Base interactions energy: -406.086 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.063 local terms energy: -129.458607 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -47.455 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: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -598.359213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.359213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.539145 (E_RNA) where: Base-Base interactions energy: -426.770 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.001 local terms energy: -171.768753 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -50.316 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: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -593.371954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.371954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.386073 (E_RNA) where: Base-Base interactions energy: -430.292 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.006 local terms energy: -163.087735 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -587.707221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.707221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023535 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.047 local terms energy: -167.856363 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -571.608085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.608085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.750206 (E_RNA) where: Base-Base interactions energy: -415.725 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.003 local terms energy: -156.022880 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -568.816850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.816850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.041916 (E_RNA) where: Base-Base interactions energy: -418.034 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.001 local terms energy: -151.006920 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -572.064753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.064753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.319211 (E_RNA) where: Base-Base interactions energy: -427.764 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.001 local terms energy: -144.554848 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -564.489860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.489860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.003117 (E_RNA) where: Base-Base interactions energy: -405.788 where: short stacking energy: -158.794 Base-Backbone interact. energy: 0.118 local terms energy: -159.333183 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -48.687 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: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -548.946245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.946245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.314023 (E_RNA) where: Base-Base interactions energy: -409.986 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.003 local terms energy: -139.325426 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -544.809757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.809757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.153554 (E_RNA) where: Base-Base interactions energy: -408.588 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.695 local terms energy: -135.870661 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -46.955 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: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -536.030148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.030148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.568492 (E_RNA) where: Base-Base interactions energy: -393.952 where: short stacking energy: -149.034 Base-Backbone interact. energy: -0.003 local terms energy: -142.613879 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -50.899 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: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -602.488768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.488768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.613520 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.000 local terms energy: -165.684586 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -588.618942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.618942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.252402 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.002 local terms energy: -160.931511 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -48.406 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: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -582.510050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.510050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.187067 (E_RNA) where: Base-Base interactions energy: -428.624 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.010 local terms energy: -154.552574 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.185 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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -577.097486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.097486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.435648 (E_RNA) where: Base-Base interactions energy: -427.084 where: short stacking energy: -162.178 Base-Backbone interact. energy: 0.142 local terms energy: -150.865818 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -563.893897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.893897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.622559 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.000 local terms energy: -156.150000 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -562.972594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.972594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.294314 (E_RNA) where: Base-Base interactions energy: -406.234 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.005 local terms energy: -157.055277 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -554.966916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.966916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.122974 (E_RNA) where: Base-Base interactions energy: -414.336 where: short stacking energy: -151.105 Base-Backbone interact. energy: 0.937 local terms energy: -141.723563 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -547.479519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.479519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.756033 (E_RNA) where: Base-Base interactions energy: -398.392 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.001 local terms energy: -149.363527 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -535.176182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.176182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.670643 (E_RNA) where: Base-Base interactions energy: -397.007 where: short stacking energy: -150.585 Base-Backbone interact. energy: -0.034 local terms energy: -138.629566 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -49.003 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: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -527.839626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.839626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.234559 (E_RNA) where: Base-Base interactions energy: -382.420 where: short stacking energy: -142.568 Base-Backbone interact. energy: -0.018 local terms energy: -146.797105 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -598.576459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.576459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.098471 (E_RNA) where: Base-Base interactions energy: -437.016 where: short stacking energy: -171.437 Base-Backbone interact. energy: -0.001 local terms energy: -162.081417 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -589.677214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.677214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.906243 (E_RNA) where: Base-Base interactions energy: -432.686 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.001 local terms energy: -157.219740 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -579.977783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.172535 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.001 local terms energy: -156.454426 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.195 (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: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -581.566036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.566036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.760715 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.001 local terms energy: -151.611587 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -574.681613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.887450 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.002 local terms energy: -153.342873 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -51.214 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: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -563.587286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.587286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.895301 (E_RNA) where: Base-Base interactions energy: -413.056 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.002 local terms energy: -150.837197 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -47.029 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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -548.606613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.606613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.056404 (E_RNA) where: Base-Base interactions energy: -401.736 where: short stacking energy: -151.022 Base-Backbone interact. energy: 0.523 local terms energy: -147.843991 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -49.064 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: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -570.932860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.932860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.152419 (E_RNA) where: Base-Base interactions energy: -419.161 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.001 local terms energy: -151.990193 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -536.597996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.597996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.887309 (E_RNA) where: Base-Base interactions energy: -401.919 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.006 local terms energy: -134.962588 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -46.884 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: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -529.695154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.695154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.959654 (E_RNA) where: Base-Base interactions energy: -391.719 where: short stacking energy: -152.254 Base-Backbone interact. energy: -0.018 local terms energy: -141.671842 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -600.718617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.718617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.874487 (E_RNA) where: Base-Base interactions energy: -438.983 where: short stacking energy: -172.817 Base-Backbone interact. energy: -0.002 local terms energy: -161.889751 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -590.646899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.646899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.875674 (E_RNA) where: Base-Base interactions energy: -427.920 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.001 local terms energy: -163.197515 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -590.042299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.042299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228386 (E_RNA) where: Base-Base interactions energy: -428.387 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.001 local terms energy: -162.213286 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -578.441845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.441845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.575459 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.000 local terms energy: -155.947888 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -48.870 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -582.461289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.461289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.727307 (E_RNA) where: Base-Base interactions energy: -422.965 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.000 local terms energy: -159.762375 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -50.571 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -548.572405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.572405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.898178 (E_RNA) where: Base-Base interactions energy: -405.206 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.013 local terms energy: -143.678533 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -45.797 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: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -551.617579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.617579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.107036 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.527 local terms energy: -142.821518 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -46.970 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: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -551.347401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.347401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.686913 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.001 local terms energy: -146.619381 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -46.728 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: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -537.663229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.663229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.052600 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -155.460 Base-Backbone interact. energy: -0.002 local terms energy: -129.816390 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -534.067585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.067585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.919460 (E_RNA) where: Base-Base interactions energy: -386.445 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.005 local terms energy: -148.470035 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -45.302 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -595.712498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.712498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.017496 (E_RNA) where: Base-Base interactions energy: -427.098 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.001 local terms energy: -168.918128 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -585.098414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.098414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.306081 (E_RNA) where: Base-Base interactions energy: -438.110 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.240 local terms energy: -146.956025 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -590.454982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.454982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.847186 (E_RNA) where: Base-Base interactions energy: -430.797 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.008 local terms energy: -160.041781 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -581.045312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.045312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.490490 (E_RNA) where: Base-Base interactions energy: -423.210 where: short stacking energy: -159.024 Base-Backbone interact. energy: 2.209 local terms energy: -161.061727 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -563.213550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.213550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.397649 (E_RNA) where: Base-Base interactions energy: -425.711 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.007 local terms energy: -137.679602 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -47.687 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: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -563.517155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.517155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.769661 (E_RNA) where: Base-Base interactions energy: -407.337 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.002 local terms energy: -156.430993 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -48.614 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: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -555.354283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.354283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.743312 (E_RNA) where: Base-Base interactions energy: -407.794 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.005 local terms energy: -147.944284 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -541.836058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.836058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.713427 (E_RNA) where: Base-Base interactions energy: -401.715 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.009 local terms energy: -140.988930 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -51.724 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: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -540.635452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.635452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.908023 (E_RNA) where: Base-Base interactions energy: -415.453 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.004 local terms energy: -125.451041 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -529.340777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.340777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.168417 (E_RNA) where: Base-Base interactions energy: -394.311 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.001 local terms energy: -136.029747 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -601.750525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.750525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.919798 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.000 local terms energy: -169.337439 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -51.940 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: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -592.047454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.047454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.519911 (E_RNA) where: Base-Base interactions energy: -431.671 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.003 local terms energy: -160.845996 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.620 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: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -578.776526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.776526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.148714 (E_RNA) where: Base-Base interactions energy: -422.246 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.003 local terms energy: -156.899848 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -47.707 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: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -572.503576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.503576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.867146 (E_RNA) where: Base-Base interactions energy: -407.637 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.001 local terms energy: -165.229227 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -49.889 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: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -580.539804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.539804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.734648 (E_RNA) where: Base-Base interactions energy: -420.212 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.156 local terms energy: -160.366895 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.147 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: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -570.368071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.368071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.494929 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.001 local terms energy: -152.982529 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.892 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: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -558.294449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.294449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.608415 (E_RNA) where: Base-Base interactions energy: -404.676 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.001 local terms energy: -153.930869 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -550.644957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.644957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.037663 (E_RNA) where: Base-Base interactions energy: -405.532 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.042 local terms energy: -145.463215 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -48.767 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -552.917262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.917262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.243358 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.002 local terms energy: -137.130442 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -511.180891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.180891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.326521 (E_RNA) where: Base-Base interactions energy: -370.308 where: short stacking energy: -141.703 Base-Backbone interact. energy: -0.628 local terms energy: -141.390628 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -47.718 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: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -594.992158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.992158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.549854 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -172.286 Base-Backbone interact. energy: -0.630 local terms energy: -157.933500 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -587.458307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.458307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.758748 (E_RNA) where: Base-Base interactions energy: -428.403 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.001 local terms energy: -159.354786 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -581.283809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.283809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.752859 (E_RNA) where: Base-Base interactions energy: -412.561 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.000 local terms energy: -169.191618 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -51.416 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: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -579.836049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.836049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.152870 (E_RNA) where: Base-Base interactions energy: -419.665 where: short stacking energy: -159.084 Base-Backbone interact. energy: 0.951 local terms energy: -161.438645 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -48.561 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: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -579.959721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.959721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.102209 (E_RNA) where: Base-Base interactions energy: -425.159 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.001 local terms energy: -156.484197 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -559.456146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.456146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.765048 (E_RNA) where: Base-Base interactions energy: -408.867 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.003 local terms energy: -150.895117 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -50.685 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: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -549.308676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.308676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.503823 (E_RNA) where: Base-Base interactions energy: -403.981 where: short stacking energy: -149.108 Base-Backbone interact. energy: -0.002 local terms energy: -145.521332 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -49.442 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -535.654523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.654523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.093044 (E_RNA) where: Base-Base interactions energy: -401.875 where: short stacking energy: -152.748 Base-Backbone interact. energy: 0.216 local terms energy: -134.433298 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -47.688 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: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -544.108021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.108021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.214802 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -148.056 Base-Backbone interact. energy: -0.003 local terms energy: -138.495657 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -48.044 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: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -539.332932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.332932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.462014 (E_RNA) where: Base-Base interactions energy: -395.328 where: short stacking energy: -146.361 Base-Backbone interact. energy: -0.010 local terms energy: -145.336158 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 1.129 (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: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -600.429573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.429573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.795204 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.004 local terms energy: -168.069843 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -590.434742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.434742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.546992 (E_RNA) where: Base-Base interactions energy: -429.038 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.002 local terms energy: -161.507194 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -51.113 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -583.906316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.906316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.202736 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.000 local terms energy: -158.919769 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -584.848161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.848161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.935557 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.001 local terms energy: -156.388295 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -48.416 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: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -574.622237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.622237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.923547 (E_RNA) where: Base-Base interactions energy: -422.357 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.052 local terms energy: -152.514880 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -568.528156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.528156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.185329 (E_RNA) where: Base-Base interactions energy: -418.541 where: short stacking energy: -164.281 Base-Backbone interact. energy: 0.301 local terms energy: -150.945280 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -49.167 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: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -548.896862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.896862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.152436 (E_RNA) where: Base-Base interactions energy: -409.335 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.291 local terms energy: -139.526846 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -49.691 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: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -536.460270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.460270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.909750 (E_RNA) where: Base-Base interactions energy: -410.394 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.001 local terms energy: -126.515041 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -540.840198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.840198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.281001 (E_RNA) where: Base-Base interactions energy: -398.189 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.004 local terms energy: -143.087822 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -530.094909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.094909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.815793 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.041 local terms energy: -142.659035 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -602.819832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.819832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.945788 (E_RNA) where: Base-Base interactions energy: -433.611 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.002 local terms energy: -169.332329 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -599.555647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.555647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.694097 (E_RNA) where: Base-Base interactions energy: -429.072 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.006 local terms energy: -170.615710 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -591.054352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.054352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.254376 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.007 local terms energy: -165.871747 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -580.132232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.132232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.335435 (E_RNA) where: Base-Base interactions energy: -424.384 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.002 local terms energy: -155.948724 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -575.528863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.528863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.005491 (E_RNA) where: Base-Base interactions energy: -423.184 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.002 local terms energy: -152.819365 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -49.902 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: 248 Temperature: 1.150000 Total energy: -574.975862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.975862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.109162 (E_RNA) where: Base-Base interactions energy: -417.579 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.012 local terms energy: -157.517643 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -555.417279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.417279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.614468 (E_RNA) where: Base-Base interactions energy: -416.593 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.021 local terms energy: -139.001009 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -48.733 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: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -556.101063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.101063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.394624 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.002 local terms energy: -153.633962 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.303 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: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -544.755069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.755069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.143677 (E_RNA) where: Base-Base interactions energy: -415.479 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.163 local terms energy: -133.199961 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -533.493858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.493858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.396429 (E_RNA) where: Base-Base interactions energy: -387.421 where: short stacking energy: -148.735 Base-Backbone interact. energy: -0.227 local terms energy: -146.748142 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -597.048016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.048016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.274639 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.000 local terms energy: -169.695025 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.714 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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -588.667397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.667397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.702044 (E_RNA) where: Base-Base interactions energy: -430.489 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.002 local terms energy: -159.028731 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -587.978352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.978352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.244304 (E_RNA) where: Base-Base interactions energy: -426.582 where: short stacking energy: -164.683 Base-Backbone interact. energy: -0.001 local terms energy: -161.662037 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -48.585 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: 249 Temperature: 1.050000 Total energy: -574.178485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.178485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.298659 (E_RNA) where: Base-Base interactions energy: -414.577 where: short stacking energy: -155.761 Base-Backbone interact. energy: 0.574 local terms energy: -160.296175 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -48.543 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: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -573.872051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.872051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.126374 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.001 local terms energy: -156.836368 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -567.927947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.927947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.039500 (E_RNA) where: Base-Base interactions energy: -424.221 where: short stacking energy: -161.408 Base-Backbone interact. energy: -0.002 local terms energy: -143.816205 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -47.901 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: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -564.252343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.252343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.479522 (E_RNA) where: Base-Base interactions energy: -414.640 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.001 local terms energy: -149.838546 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.254 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: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -539.777447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.777447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.150424 (E_RNA) where: Base-Base interactions energy: -398.702 where: short stacking energy: -152.970 Base-Backbone interact. energy: -0.005 local terms energy: -141.443581 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -547.569142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.569142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.201338 (E_RNA) where: Base-Base interactions energy: -401.197 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.280 local terms energy: -146.724202 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -525.664870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.664870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.434414 (E_RNA) where: Base-Base interactions energy: -386.864 where: short stacking energy: -146.708 Base-Backbone interact. energy: -0.001 local terms energy: -139.569222 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -598.769643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.769643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.015135 (E_RNA) where: Base-Base interactions energy: -424.327 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.007 local terms energy: -174.680576 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -49.878 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: 250 Temperature: 0.950000 Total energy: -588.964808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.964808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.040162 (E_RNA) where: Base-Base interactions energy: -422.601 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.001 local terms energy: -166.438395 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -592.765991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.765991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.993386 (E_RNA) where: Base-Base interactions energy: -427.457 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.002 local terms energy: -165.534557 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -50.043 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: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -577.961242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.145140 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.001 local terms energy: -151.670406 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -575.161316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.161316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.432873 (E_RNA) where: Base-Base interactions energy: -420.964 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.012 local terms energy: -154.456791 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -563.520893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.520893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.092771 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.012 local terms energy: -151.843514 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -51.258 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: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -556.832541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.832541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.479478 (E_RNA) where: Base-Base interactions energy: -411.801 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.290 local terms energy: -147.377661 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -534.004462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.004462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.575365 (E_RNA) where: Base-Base interactions energy: -386.477 where: short stacking energy: -143.678 Base-Backbone interact. energy: -0.001 local terms energy: -148.096855 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -49.081 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: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -536.608887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.608887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.727875 (E_RNA) where: Base-Base interactions energy: -402.467 where: short stacking energy: -155.290 Base-Backbone interact. energy: -0.000 local terms energy: -135.260646 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -510.013803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.013803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.474355 (E_RNA) where: Base-Base interactions energy: -371.617 where: short stacking energy: -138.236 Base-Backbone interact. energy: -0.001 local terms energy: -139.856424 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -598.111833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.111833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.156503 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.000 local terms energy: -162.738109 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -587.404432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.404432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.504238 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -165.566 Base-Backbone interact. energy: 0.844 local terms energy: -159.708471 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -593.544275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.544275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.712370 (E_RNA) where: Base-Base interactions energy: -432.414 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.042 local terms energy: -161.256633 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -574.243179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.243179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.364098 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.006 local terms energy: -163.171209 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -566.858590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.858590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262624 (E_RNA) where: Base-Base interactions energy: -415.233 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.001 local terms energy: -152.140119 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -568.116303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.116303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.193412 (E_RNA) where: Base-Base interactions energy: -423.956 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.011 local terms energy: -144.559984 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -549.690341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.690341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.981810 (E_RNA) where: Base-Base interactions energy: -405.652 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.001 local terms energy: -144.329146 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -555.787581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.787581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.135597 (E_RNA) where: Base-Base interactions energy: -394.996 where: short stacking energy: -153.743 Base-Backbone interact. energy: -0.014 local terms energy: -161.125780 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -521.809774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.809774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.316259 (E_RNA) where: Base-Base interactions energy: -390.014 where: short stacking energy: -145.918 Base-Backbone interact. energy: -0.195 local terms energy: -132.107026 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -44.796 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: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -533.683186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.683186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.222544 (E_RNA) where: Base-Base interactions energy: -400.333 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.006 local terms energy: -133.883550 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -50.770 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: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -590.005665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.005665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.324913 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.000 local terms energy: -164.688879 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -595.822956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.822956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.201494 (E_RNA) where: Base-Base interactions energy: -436.641 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.001 local terms energy: -159.559257 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -50.389 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: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -581.151624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.151624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.658601 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.171 local terms energy: -158.967815 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -577.623802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.623802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.017855 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.002 local terms energy: -159.811420 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.447 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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -577.112342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.112342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.348604 (E_RNA) where: Base-Base interactions energy: -418.754 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.001 local terms energy: -158.593754 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -553.406944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.406944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.146281 (E_RNA) where: Base-Base interactions energy: -408.556 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.048 local terms energy: -145.541506 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.709 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: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -573.916945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.916945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.969457 (E_RNA) where: Base-Base interactions energy: -423.649 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.001 local terms energy: -150.319023 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -50.231 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: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -550.264554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.264554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.553825 (E_RNA) where: Base-Base interactions energy: -400.988 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.006 local terms energy: -149.716397 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -533.191902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.191902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.338544 (E_RNA) where: Base-Base interactions energy: -399.299 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.034 local terms energy: -134.005513 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -48.965 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: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -537.971327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.971327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.100699 (E_RNA) where: Base-Base interactions energy: -408.571 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.002 local terms energy: -129.527812 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -46.456 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: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -599.555694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.555694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.652484 (E_RNA) where: Base-Base interactions energy: -430.050 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.000 local terms energy: -169.601590 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -51.807 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: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -590.243377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.243377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.474598 (E_RNA) where: Base-Base interactions energy: -422.670 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.280 local terms energy: -167.524991 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -579.962703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.962703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.094892 (E_RNA) where: Base-Base interactions energy: -419.295 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.001 local terms energy: -162.328384 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -570.298194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.298194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.728391 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.012 local terms energy: -156.228641 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -576.936389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.936389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.124678 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.239 local terms energy: -149.265102 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -570.125286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.125286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.364179 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.001 local terms energy: -154.963234 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -546.359711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.359711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.685504 (E_RNA) where: Base-Base interactions energy: -394.139 where: short stacking energy: -148.070 Base-Backbone interact. energy: 0.053 local terms energy: -152.599899 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -48.148 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: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -550.737878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.737878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.053145 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.220 local terms energy: -148.166698 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -533.850547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.850547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.115997 (E_RNA) where: Base-Base interactions energy: -397.288 where: short stacking energy: -153.915 Base-Backbone interact. energy: -0.008 local terms energy: -136.820390 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -46.321 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: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -529.299303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.299303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.996326 (E_RNA) where: Base-Base interactions energy: -383.691 where: short stacking energy: -140.186 Base-Backbone interact. energy: -0.001 local terms energy: -146.305056 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -599.519579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.519579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.560402 (E_RNA) where: Base-Base interactions energy: -440.364 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.009 local terms energy: -159.187316 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -596.959269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.959269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.069895 (E_RNA) where: Base-Base interactions energy: -433.895 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.003 local terms energy: -163.171484 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -582.116128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.116128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.356117 (E_RNA) where: Base-Base interactions energy: -430.545 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.001 local terms energy: -151.810722 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -586.452367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.452367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.582198 (E_RNA) where: Base-Base interactions energy: -426.244 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.041 local terms energy: -160.379214 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.130 (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: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -573.043879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.043879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.682395 (E_RNA) where: Base-Base interactions energy: -408.871 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.012 local terms energy: -164.799507 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -49.209 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: 254 Temperature: 1.150000 Total energy: -558.351467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.351467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.682254 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.001 local terms energy: -137.027579 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -50.056 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: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -553.999186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.999186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.738236 (E_RNA) where: Base-Base interactions energy: -402.074 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.012 local terms energy: -152.652249 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -549.869585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.869585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.321969 (E_RNA) where: Base-Base interactions energy: -408.154 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.002 local terms energy: -142.166484 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -47.887 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: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -542.813565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.813565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.501529 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.074 local terms energy: -145.086959 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -535.097928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.097928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.562120 (E_RNA) where: Base-Base interactions energy: -391.704 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.241 local terms energy: -143.617170 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -46.949 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: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -597.546196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.546196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.632087 (E_RNA) where: Base-Base interactions energy: -433.158 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.321 local terms energy: -164.153659 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -51.160 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: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -586.102400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.102400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.301199 (E_RNA) where: Base-Base interactions energy: -420.871 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.003 local terms energy: -165.426745 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -582.814182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.814182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.904966 (E_RNA) where: Base-Base interactions energy: -424.327 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.003 local terms energy: -158.575081 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -587.317803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.317803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.718859 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.001 local terms energy: -164.543397 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -49.148 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: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -563.944542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.944542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.300794 (E_RNA) where: Base-Base interactions energy: -409.356 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.005 local terms energy: -154.947811 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.356 (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: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -552.764069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.764069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.309277 (E_RNA) where: Base-Base interactions energy: -410.054 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.007 local terms energy: -143.248554 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -45.843 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -556.389279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.389279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.029873 (E_RNA) where: Base-Base interactions energy: -402.197 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.002 local terms energy: -154.831062 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -551.477766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.477766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.832326 (E_RNA) where: Base-Base interactions energy: -407.807 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.005 local terms energy: -144.020342 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -49.232 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: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -540.891072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.891072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.249435 (E_RNA) where: Base-Base interactions energy: -403.004 where: short stacking energy: -150.563 Base-Backbone interact. energy: -0.019 local terms energy: -138.226320 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -47.696 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: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -534.699346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.699346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.366246 (E_RNA) where: Base-Base interactions energy: -401.548 where: short stacking energy: -149.940 Base-Backbone interact. energy: -0.005 local terms energy: -133.813017 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -602.482581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.482581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.642170 (E_RNA) where: Base-Base interactions energy: -437.430 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.001 local terms energy: -165.211120 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -595.637618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.637618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.680309 (E_RNA) where: Base-Base interactions energy: -438.150 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.001 local terms energy: -157.529017 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -51.692 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: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -592.545703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.545703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.571077 (E_RNA) where: Base-Base interactions energy: -434.546 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.003 local terms energy: -158.021959 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -50.339 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: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -577.689348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.689348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.881103 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.001 local terms energy: -156.465603 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -576.684490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.684490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.821392 (E_RNA) where: Base-Base interactions energy: -419.043 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.001 local terms energy: -158.031811 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -555.877414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.877414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.950231 (E_RNA) where: Base-Base interactions energy: -405.035 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.000 local terms energy: -150.914357 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -43.657 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -552.247480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.247480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.452053 (E_RNA) where: Base-Base interactions energy: -410.396 where: short stacking energy: -158.316 Base-Backbone interact. energy: -0.005 local terms energy: -142.051738 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -551.867063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.867063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.170607 (E_RNA) where: Base-Base interactions energy: -406.275 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.001 local terms energy: -145.894061 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.631 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: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -540.963840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.963840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.121019 (E_RNA) where: Base-Base interactions energy: -401.306 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.305 local terms energy: -139.509569 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -50.582 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: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -532.355621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.355621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.454278 (E_RNA) where: Base-Base interactions energy: -395.937 where: short stacking energy: -148.101 Base-Backbone interact. energy: 0.263 local terms energy: -137.823815 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -599.985211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.985211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.083025 (E_RNA) where: Base-Base interactions energy: -435.602 where: short stacking energy: -173.723 Base-Backbone interact. energy: -0.241 local terms energy: -164.239127 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -51.646 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: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -592.042205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.042205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.094642 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -156.918 Base-Backbone interact. energy: -0.000 local terms energy: -166.801408 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -585.660664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.660664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.776536 (E_RNA) where: Base-Base interactions energy: -433.150 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.006 local terms energy: -152.621131 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -50.578 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: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -586.273847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.273847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.515215 (E_RNA) where: Base-Base interactions energy: -425.897 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.001 local terms energy: -160.617663 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -50.698 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: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -567.227803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.227803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.968631 (E_RNA) where: Base-Base interactions energy: -414.094 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.291 local terms energy: -153.583646 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -50.053 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: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -552.099034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.099034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.295510 (E_RNA) where: Base-Base interactions energy: -415.758 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.011 local terms energy: -136.526958 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -540.674087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.674087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.542280 (E_RNA) where: Base-Base interactions energy: -392.123 where: short stacking energy: -149.413 Base-Backbone interact. energy: -0.074 local terms energy: -151.345415 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -550.760907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.760907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.058113 (E_RNA) where: Base-Base interactions energy: -388.320 where: short stacking energy: -143.394 Base-Backbone interact. energy: -0.005 local terms energy: -162.732342 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -47.894 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: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -551.183090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.183090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.265361 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.001 local terms energy: -133.473057 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -50.047 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: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -525.034822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.034822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.497110 (E_RNA) where: Base-Base interactions energy: -390.835 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.193 local terms energy: -134.469052 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -596.747474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.747474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.939548 (E_RNA) where: Base-Base interactions energy: -426.892 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.001 local terms energy: -170.045872 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.484 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: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -582.900510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.900510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.196891 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.003 local terms energy: -154.699481 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -52.062 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: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -585.291158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.291158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.426985 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -165.669 Base-Backbone interact. energy: -0.003 local terms energy: -162.451909 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -586.616429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.616429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.086544 (E_RNA) where: Base-Base interactions energy: -423.233 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.174 local terms energy: -163.680057 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -49.327 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: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -567.947322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.947322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.360100 (E_RNA) where: Base-Base interactions energy: -414.306 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.240 local terms energy: -153.814197 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -47.517 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: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -562.322967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.322967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.782277 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.001 local terms energy: -145.444580 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -559.885435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.885435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.094002 (E_RNA) where: Base-Base interactions energy: -412.207 where: short stacking energy: -154.375 Base-Backbone interact. energy: -0.001 local terms energy: -147.886180 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -554.361197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.361197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.861197 (E_RNA) where: Base-Base interactions energy: -398.322 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.635 local terms energy: -155.904611 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -544.497835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.497835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.973299 (E_RNA) where: Base-Base interactions energy: -395.160 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.002 local terms energy: -149.811787 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -542.911269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.911269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.060069 (E_RNA) where: Base-Base interactions energy: -401.942 where: short stacking energy: -149.181 Base-Backbone interact. energy: -0.005 local terms energy: -141.113290 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -47.887 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: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -596.810903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.810903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.899399 (E_RNA) where: Base-Base interactions energy: -430.603 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.001 local terms energy: -166.294896 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -52.829 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -594.332116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.332116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491499 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -168.318 Base-Backbone interact. energy: 0.095 local terms energy: -154.906863 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.739 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: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -585.154936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.154936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.875136 (E_RNA) where: Base-Base interactions energy: -425.074 where: short stacking energy: -164.086 Base-Backbone interact. energy: -0.001 local terms energy: -160.840561 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -581.405258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.405258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.646637 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.000 local terms energy: -160.264538 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -50.150 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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -573.736093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.736093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.824651 (E_RNA) where: Base-Base interactions energy: -417.564 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.006 local terms energy: -156.254746 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.424 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: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -558.493439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.745491 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.001 local terms energy: -138.198000 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -553.128299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.128299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.405426 (E_RNA) where: Base-Base interactions energy: -413.693 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.005 local terms energy: -139.707981 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -50.058 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: 259 Temperature: 1.250000 Total energy: -550.981790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.981790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.297851 (E_RNA) where: Base-Base interactions energy: -411.207 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.001 local terms energy: -140.088946 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -538.438617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.438617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.643996 (E_RNA) where: Base-Base interactions energy: -387.500 where: short stacking energy: -144.714 Base-Backbone interact. energy: -0.123 local terms energy: -151.020929 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -46.399 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: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -535.153444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.153444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.876197 (E_RNA) where: Base-Base interactions energy: -388.475 where: short stacking energy: -141.246 Base-Backbone interact. energy: -0.003 local terms energy: -148.561605 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -598.083827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.083827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.229925 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.001 local terms energy: -165.400318 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -591.282701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.282701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.383741 (E_RNA) where: Base-Base interactions energy: -433.956 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.002 local terms energy: -157.425341 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -582.552124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.552124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.798448 (E_RNA) where: Base-Base interactions energy: -421.685 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.002 local terms energy: -161.111929 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -583.273435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.273435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.498352 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.001 local terms energy: -153.206353 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.366 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: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -578.725696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.725696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.030334 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.005 local terms energy: -151.104126 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -561.782358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.782358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.887690 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.011 local terms energy: -149.174545 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -551.693080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.693080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.108105 (E_RNA) where: Base-Base interactions energy: -403.470 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.000 local terms energy: -148.637237 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -547.275662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.275662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.488627 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.002 local terms energy: -139.239987 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -49.106 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: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -552.862090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.862090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.795260 (E_RNA) where: Base-Base interactions energy: -401.307 where: short stacking energy: -153.304 Base-Backbone interact. energy: -0.004 local terms energy: -152.484060 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -516.576891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.576891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.076379 (E_RNA) where: Base-Base interactions energy: -380.960 where: short stacking energy: -145.625 Base-Backbone interact. energy: -0.005 local terms energy: -137.154080 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -602.231813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.231813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.492148 (E_RNA) where: Base-Base interactions energy: -430.250 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.001 local terms energy: -172.241165 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -589.338081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.338081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.586427 (E_RNA) where: Base-Base interactions energy: -425.756 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.004 local terms energy: -164.256473 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -580.405426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.405426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.527400 (E_RNA) where: Base-Base interactions energy: -430.355 where: short stacking energy: -161.987 Base-Backbone interact. energy: -0.244 local terms energy: -149.928599 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -576.724030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.724030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.053723 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -161.881 Base-Backbone interact. energy: 0.147 local terms energy: -158.743164 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -48.525 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: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -570.540900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.540900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.738016 (E_RNA) where: Base-Base interactions energy: -416.604 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.163 local terms energy: -153.971524 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -562.854209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.854209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.178638 (E_RNA) where: Base-Base interactions energy: -403.109 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.000 local terms energy: -160.069328 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -49.656 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: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -559.365636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.365636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.661008 (E_RNA) where: Base-Base interactions energy: -413.694 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.003 local terms energy: -146.407417 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -555.985049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.985049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.463306 (E_RNA) where: Base-Base interactions energy: -406.939 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.004 local terms energy: -149.520276 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -536.510826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.510826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.565642 (E_RNA) where: Base-Base interactions energy: -395.727 where: short stacking energy: -137.574 Base-Backbone interact. energy: -0.001 local terms energy: -140.837456 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -532.808734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.808734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.178591 (E_RNA) where: Base-Base interactions energy: -393.411 where: short stacking energy: -151.313 Base-Backbone interact. energy: -0.007 local terms energy: -139.761285 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -598.808671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.808671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.879094 (E_RNA) where: Base-Base interactions energy: -431.729 where: short stacking energy: -167.193 Base-Backbone interact. energy: 0.033 local terms energy: -167.191973 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -583.212338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.212338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.313254 (E_RNA) where: Base-Base interactions energy: -427.735 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.001 local terms energy: -155.577817 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -587.956217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.956217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.064789 (E_RNA) where: Base-Base interactions energy: -432.975 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.002 local terms energy: -155.087635 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -574.155857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.155857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.456108 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.001 local terms energy: -148.058683 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -576.815135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.815135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.251577 (E_RNA) where: Base-Base interactions energy: -415.869 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.001 local terms energy: -161.381873 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -567.747041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.747041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.946829 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.002 local terms energy: -158.984236 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.365 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: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -546.496100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.496100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.191644 (E_RNA) where: Base-Base interactions energy: -396.845 where: short stacking energy: -146.430 Base-Backbone interact. energy: -0.002 local terms energy: -150.344765 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -562.124517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.124517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.347816 (E_RNA) where: Base-Base interactions energy: -402.990 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.160 local terms energy: -159.197088 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -558.247622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.247622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.052128 (E_RNA) where: Base-Base interactions energy: -409.120 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.003 local terms energy: -149.929485 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -48.760 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: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -533.618247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.618247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.848479 (E_RNA) where: Base-Base interactions energy: -406.330 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.003 local terms energy: -127.515107 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -47.320 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: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -600.265810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.265810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.615201 (E_RNA) where: Base-Base interactions energy: -436.088 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.022 local terms energy: -165.710429 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -591.969352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.156324 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.001 local terms energy: -171.908925 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -51.780 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: 263 Temperature: 1.000000 Total energy: -585.903401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.903401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.084963 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.001 local terms energy: -151.444993 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -580.214785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.214785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.422294 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.011 local terms energy: -154.834511 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -566.769360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.769360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099295 (E_RNA) where: Base-Base interactions energy: -417.063 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.003 local terms energy: -150.033503 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -51.177 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: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -546.630093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.630093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.376008 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -153.656 Base-Backbone interact. energy: -0.159 local terms energy: -143.307236 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -553.647012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.647012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.062333 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.001 local terms energy: -145.619564 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -546.491755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.491755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.043840 (E_RNA) where: Base-Base interactions energy: -395.963 where: short stacking energy: -145.613 Base-Backbone interact. energy: -0.001 local terms energy: -151.080095 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -49.471 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: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -549.024712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.024712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.298018 (E_RNA) where: Base-Base interactions energy: -400.450 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.159 local terms energy: -148.688363 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -48.918 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: 263 Temperature: 1.350000 Total energy: -536.536546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.536546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.134004 (E_RNA) where: Base-Base interactions energy: -394.986 where: short stacking energy: -151.422 Base-Backbone interact. energy: -0.290 local terms energy: -141.857916 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -607.752402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.752402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.923377 (E_RNA) where: Base-Base interactions energy: -433.456 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.127 local terms energy: -174.897984 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -595.628768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.628768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.913765 (E_RNA) where: Base-Base interactions energy: -427.957 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.042 local terms energy: -167.915233 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.848 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: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -588.554207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.554207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.783982 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.578 local terms energy: -170.983057 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -46.478 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: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -582.451974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.451974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.583781 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -164.955 Base-Backbone interact. energy: -0.045 local terms energy: -160.383225 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -574.969018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.969018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.173065 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.001 local terms energy: -158.251487 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -51.228 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: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -551.298092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.298092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.479771 (E_RNA) where: Base-Base interactions energy: -404.313 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.000 local terms energy: -148.357541 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -561.648197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.648197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.093907 (E_RNA) where: Base-Base interactions energy: -410.724 where: short stacking energy: -153.115 Base-Backbone interact. energy: 0.635 local terms energy: -152.004751 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.612 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: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -543.037378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.037378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.922360 (E_RNA) where: Base-Base interactions energy: -399.938 where: short stacking energy: -150.251 Base-Backbone interact. energy: 0.059 local terms energy: -144.042808 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -45.158 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: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -551.385841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.385841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.688673 (E_RNA) where: Base-Base interactions energy: -398.418 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.018 local terms energy: -153.253072 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -522.984472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.984472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.296433 (E_RNA) where: Base-Base interactions energy: -392.968 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.038 local terms energy: -130.290783 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -598.545628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.545628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.687418 (E_RNA) where: Base-Base interactions energy: -429.748 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.002 local terms energy: -169.954271 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -581.595992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.595992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.944241 (E_RNA) where: Base-Base interactions energy: -427.465 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.001 local terms energy: -155.464528 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -594.640397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.640397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.057830 (E_RNA) where: Base-Base interactions energy: -435.968 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.002 local terms energy: -160.250089 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -581.845757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.845757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.113873 (E_RNA) where: Base-Base interactions energy: -419.784 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.000 local terms energy: -162.329835 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -575.180989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.180989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.553630 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.001 local terms energy: -149.871747 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -571.824212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.980599 (E_RNA) where: Base-Base interactions energy: -415.131 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.559 local terms energy: -156.291505 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.966 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: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -552.766224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.766224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.472458 (E_RNA) where: Base-Base interactions energy: -409.845 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.124 local terms energy: -143.503169 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -48.732 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: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -544.453285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.453285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.945121 (E_RNA) where: Base-Base interactions energy: -403.884 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.037 local terms energy: -141.188908 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.492 (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: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -538.558875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.558875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.213784 (E_RNA) where: Base-Base interactions energy: -392.301 where: short stacking energy: -146.643 Base-Backbone interact. energy: -0.007 local terms energy: -146.905414 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -49.547 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: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -525.895994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.895994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.043447 (E_RNA) where: Base-Base interactions energy: -388.094 where: short stacking energy: -143.414 Base-Backbone interact. energy: -0.005 local terms energy: -137.944230 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -49.157 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: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -603.074493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.074493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.198050 (E_RNA) where: Base-Base interactions energy: -437.320 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.012 local terms energy: -166.234271 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -583.142638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.142638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.400946 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.001 local terms energy: -161.418666 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -586.182489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.182489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.632047 (E_RNA) where: Base-Base interactions energy: -424.998 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.003 local terms energy: -161.630876 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -583.804200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.804200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.915693 (E_RNA) where: Base-Base interactions energy: -430.854 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.004 local terms energy: -153.057715 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -50.450 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: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -569.077476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.077476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.451451 (E_RNA) where: Base-Base interactions energy: -416.906 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.002 local terms energy: -152.542553 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -49.712 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: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -571.682571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.682571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.829029 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.125 local terms energy: -154.482011 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.036 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: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -551.312593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.312593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.888031 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.003 local terms energy: -141.544758 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -546.861658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.861658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.171446 (E_RNA) where: Base-Base interactions energy: -398.738 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.287 local terms energy: -148.146469 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -48.254 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: 266 Temperature: 1.300000 Total energy: -539.885135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.885135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.158726 (E_RNA) where: Base-Base interactions energy: -406.543 where: short stacking energy: -154.320 Base-Backbone interact. energy: 0.847 local terms energy: -134.462461 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -51.465 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: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -536.675474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.675474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.696376 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -146.647 Base-Backbone interact. energy: -0.009 local terms energy: -148.371195 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -592.101091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.101091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.201118 (E_RNA) where: Base-Base interactions energy: -431.310 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.042 local terms energy: -161.403249 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -588.764088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.764088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.202364 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -162.087 Base-Backbone interact. energy: -0.241 local terms energy: -158.877775 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -50.992 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: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -584.177883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.177883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.497742 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.003 local terms energy: -153.100734 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -581.279615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.279615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.406408 (E_RNA) where: Base-Base interactions energy: -417.426 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.001 local terms energy: -163.979857 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -50.588 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: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -565.949822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.949822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.079338 (E_RNA) where: Base-Base interactions energy: -415.692 where: short stacking energy: -158.978 Base-Backbone interact. energy: -0.000 local terms energy: -150.386612 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -44.836 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: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -561.064343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.064343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.340659 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.002 local terms energy: -154.430871 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -49.351 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: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -564.064735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.433562 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.001 local terms energy: -144.014253 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -540.873891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.873891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.137757 (E_RNA) where: Base-Base interactions energy: -401.249 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.004 local terms energy: -139.884427 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -49.050 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: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -545.071733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.071733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.308451 (E_RNA) where: Base-Base interactions energy: -403.706 where: short stacking energy: -153.782 Base-Backbone interact. energy: -0.040 local terms energy: -141.562676 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -530.719226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.719226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.035112 (E_RNA) where: Base-Base interactions energy: -389.078 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.001 local terms energy: -142.956733 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -597.209171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.209171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.314842 (E_RNA) where: Base-Base interactions energy: -438.629 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.002 local terms energy: -158.683706 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -590.999496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.999496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.028152 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.122 local terms energy: -164.849423 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -583.779282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.779282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005378 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.001 local terms energy: -160.389157 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -581.098653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.098653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.178645 (E_RNA) where: Base-Base interactions energy: -420.291 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.002 local terms energy: -160.885598 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -572.480126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.480126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.703291 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.004 local terms energy: -150.556893 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -570.850774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.850774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.886470 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.001 local terms energy: -149.981630 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.449 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: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -551.562199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.562199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.070881 (E_RNA) where: Base-Base interactions energy: -401.729 where: short stacking energy: -151.816 Base-Backbone interact. energy: -0.001 local terms energy: -150.341420 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -555.407021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.407021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.739679 (E_RNA) where: Base-Base interactions energy: -402.941 where: short stacking energy: -154.545 Base-Backbone interact. energy: 0.342 local terms energy: -153.140475 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -48.410 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: 268 Temperature: 1.300000 Total energy: -541.884040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.884040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.353358 (E_RNA) where: Base-Base interactions energy: -401.320 where: short stacking energy: -147.723 Base-Backbone interact. energy: -0.015 local terms energy: -141.018162 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -47.188 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: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -546.849585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.849585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.983740 (E_RNA) where: Base-Base interactions energy: -405.765 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.008 local terms energy: -141.210773 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -49.945 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: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -587.793755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.793755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.056345 (E_RNA) where: Base-Base interactions energy: -425.659 where: short stacking energy: -157.621 Base-Backbone interact. energy: -0.046 local terms energy: -162.351591 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.610 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: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -590.527623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.527623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.710521 (E_RNA) where: Base-Base interactions energy: -428.256 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.014 local terms energy: -162.440152 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -49.565 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: 269 Temperature: 1.000000 Total energy: -588.852405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.852405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155366 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.004 local terms energy: -164.344170 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -577.445236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.445236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.971570 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.002 local terms energy: -158.427572 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -572.996489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.996489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.337688 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.000 local terms energy: -156.065797 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -553.855451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.855451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.025196 (E_RNA) where: Base-Base interactions energy: -408.375 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.094 local terms energy: -145.556322 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -48.490 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: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -553.136039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.136039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.800391 (E_RNA) where: Base-Base interactions energy: -412.924 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.001 local terms energy: -140.874963 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -547.740829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.740829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.023287 (E_RNA) where: Base-Base interactions energy: -397.677 where: short stacking energy: -146.754 Base-Backbone interact. energy: -0.011 local terms energy: -150.334895 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.602 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: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -531.709170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.709170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.976940 (E_RNA) where: Base-Base interactions energy: -386.875 where: short stacking energy: -151.487 Base-Backbone interact. energy: -0.001 local terms energy: -145.100468 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -542.145024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.145024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.751052 (E_RNA) where: Base-Base interactions energy: -401.320 where: short stacking energy: -147.882 Base-Backbone interact. energy: -0.003 local terms energy: -141.428614 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -51.637 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: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -586.270233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.270233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.577393 (E_RNA) where: Base-Base interactions energy: -426.194 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.014 local terms energy: -160.369818 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.395 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: 270 Temperature: 0.950000 Total energy: -582.363396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.363396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.542096 (E_RNA) where: Base-Base interactions energy: -431.460 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.104 local terms energy: -150.978450 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -579.952751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.952751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.337489 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -153.894 Base-Backbone interact. energy: 0.133 local terms energy: -167.088166 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -578.972148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.972148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263036 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.001 local terms energy: -153.391959 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -50.922 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: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -595.099083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.099083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.288260 (E_RNA) where: Base-Base interactions energy: -424.558 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.000 local terms energy: -170.729417 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -52.841 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: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -579.547858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.547858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.655046 (E_RNA) where: Base-Base interactions energy: -422.710 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.002 local terms energy: -156.943216 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -48.395 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: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -563.846540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.846540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.092200 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -159.774 Base-Backbone interact. energy: 0.075 local terms energy: -151.728474 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -50.657 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: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -553.512795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.855831 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.161 local terms energy: -148.483664 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -513.381993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.381993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.223518 (E_RNA) where: Base-Base interactions energy: -380.954 where: short stacking energy: -143.826 Base-Backbone interact. energy: -0.018 local terms energy: -133.251695 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -525.295310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.295310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.542277 (E_RNA) where: Base-Base interactions energy: -385.240 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.001 local terms energy: -140.300727 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -48.315 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: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -595.082141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.082141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.322131 (E_RNA) where: Base-Base interactions energy: -424.111 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.002 local terms energy: -171.208974 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -51.286 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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -580.608455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.608455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.967743 (E_RNA) where: Base-Base interactions energy: -417.291 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.018 local terms energy: -163.659460 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -572.962421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.962421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.361806 (E_RNA) where: Base-Base interactions energy: -417.382 where: short stacking energy: -160.266 Base-Backbone interact. energy: -0.013 local terms energy: -155.966913 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.349 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: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -587.327906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.327906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.619792 (E_RNA) where: Base-Base interactions energy: -416.292 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.000 local terms energy: -172.264800 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -565.104804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.104804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.209586 (E_RNA) where: Base-Base interactions energy: -415.308 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.002 local terms energy: -149.900014 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -50.048 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: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -567.926893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.926893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.246161 (E_RNA) where: Base-Base interactions energy: -409.892 where: short stacking energy: -154.126 Base-Backbone interact. energy: 0.401 local terms energy: -158.755194 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.220 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: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -568.936571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.936571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.529395 (E_RNA) where: Base-Base interactions energy: -409.775 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.004 local terms energy: -159.750267 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -49.771 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: 271 Temperature: 1.250000 Total energy: -558.682170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.682170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.197432 (E_RNA) where: Base-Base interactions energy: -413.018 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.001 local terms energy: -146.768754 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -530.951900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.951900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.534059 (E_RNA) where: Base-Base interactions energy: -393.866 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.004 local terms energy: -137.664063 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -516.725478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.725478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.937604 (E_RNA) where: Base-Base interactions energy: -374.873 where: short stacking energy: -144.173 Base-Backbone interact. energy: -0.004 local terms energy: -145.011486 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -592.419278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.419278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.649597 (E_RNA) where: Base-Base interactions energy: -422.260 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.002 local terms energy: -170.387504 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -51.057 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -592.951574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.951574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.118777 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.001 local terms energy: -163.730557 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -585.630950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.630950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.101193 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.005 local terms energy: -162.973982 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -566.128012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.128012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.588655 (E_RNA) where: Base-Base interactions energy: -417.260 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.002 local terms energy: -149.326201 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -573.951805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.951805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.147261 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.280 local terms energy: -154.430158 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -48.293 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: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -556.945120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.945120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.304165 (E_RNA) where: Base-Base interactions energy: -398.170 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.000 local terms energy: -159.134410 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.227 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: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -566.079088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.079088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.437012 (E_RNA) where: Base-Base interactions energy: -413.498 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.163 local terms energy: -152.776778 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -50.859 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: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -549.982462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.982462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.467528 (E_RNA) where: Base-Base interactions energy: -407.559 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.002 local terms energy: -143.745539 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.485 (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: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -523.577020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.577020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.640381 (E_RNA) where: Base-Base interactions energy: -388.591 where: short stacking energy: -151.019 Base-Backbone interact. energy: -0.049 local terms energy: -136.548512 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -526.900973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.900973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.139701 (E_RNA) where: Base-Base interactions energy: -399.599 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.259 local terms energy: -127.549945 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -595.849008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.849008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.883342 (E_RNA) where: Base-Base interactions energy: -430.138 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.003 local terms energy: -165.742666 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -47.624 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: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -590.522449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.522449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.720775 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.010 local terms energy: -160.045015 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -572.660695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.660695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.930620 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.132 local terms energy: -150.394991 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.151 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: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -580.488842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.488842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.901556 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -158.493 Base-Backbone interact. energy: 0.437 local terms energy: -162.546882 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -51.338 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: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -571.885269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.885269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.051182 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.002 local terms energy: -155.064710 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -560.214486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.214486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.950182 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.001 local terms energy: -149.100816 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -554.561028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.561028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.889542 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -156.199 Base-Backbone interact. energy: 1.403 local terms energy: -144.175010 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -539.235717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.235717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.347477 (E_RNA) where: Base-Base interactions energy: -398.342 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.002 local terms energy: -142.003316 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -529.354805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.354805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.243504 (E_RNA) where: Base-Base interactions energy: -385.096 where: short stacking energy: -143.187 Base-Backbone interact. energy: -0.124 local terms energy: -145.379615 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -524.982843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.982843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.434144 (E_RNA) where: Base-Base interactions energy: -380.278 where: short stacking energy: -150.407 Base-Backbone interact. energy: -0.008 local terms energy: -145.148278 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -605.375201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.375201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.684549 (E_RNA) where: Base-Base interactions energy: -428.091 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.001 local terms energy: -177.592558 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -53.007 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: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -591.193231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.193231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.746102 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.022 local terms energy: -165.034253 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.716 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: 274 Temperature: 1.000000 Total energy: -589.929385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.929385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.019380 (E_RNA) where: Base-Base interactions energy: -433.942 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.005 local terms energy: -156.072697 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -50.244 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: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -578.763169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.763169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.064275 (E_RNA) where: Base-Base interactions energy: -424.005 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.002 local terms energy: -155.057508 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -563.009092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.009092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.215187 (E_RNA) where: Base-Base interactions energy: -410.093 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.002 local terms energy: -153.120197 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -50.822 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -572.234271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.234271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.852572 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.001 local terms energy: -158.839165 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -563.125013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.125013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.780078 (E_RNA) where: Base-Base interactions energy: -414.929 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.008 local terms energy: -148.842880 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -540.477905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.477905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.945077 (E_RNA) where: Base-Base interactions energy: -406.012 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.046 local terms energy: -135.348036 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -540.043019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.043019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.690401 (E_RNA) where: Base-Base interactions energy: -402.185 where: short stacking energy: -150.979 Base-Backbone interact. energy: -0.003 local terms energy: -138.502631 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -47.846 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: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -526.798121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.798121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.980678 (E_RNA) where: Base-Base interactions energy: -399.113 where: short stacking energy: -145.346 Base-Backbone interact. energy: -0.281 local terms energy: -127.904564 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -600.579220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.579220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.761508 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.001 local terms energy: -167.802935 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -52.373 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: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -589.643163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.643163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.897511 (E_RNA) where: Base-Base interactions energy: -420.452 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.004 local terms energy: -169.441361 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -575.976410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.976410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.455902 (E_RNA) where: Base-Base interactions energy: -420.497 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.004 local terms energy: -155.954841 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -560.841455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.841455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.278782 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.004 local terms energy: -146.079164 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -44.623 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: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -563.620532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.620532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.082339 (E_RNA) where: Base-Base interactions energy: -412.153 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.001 local terms energy: -151.929223 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -50.309 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: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -564.743225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.965028 (E_RNA) where: Base-Base interactions energy: -409.851 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.008 local terms energy: -155.105918 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -48.678 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: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -552.193663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.193663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.601411 (E_RNA) where: Base-Base interactions energy: -398.343 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.303 local terms energy: -155.089363 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -552.818608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.818608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.969002 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.001 local terms energy: -146.070206 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -48.557 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: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -538.784596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.784596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.286801 (E_RNA) where: Base-Base interactions energy: -396.118 where: short stacking energy: -155.104 Base-Backbone interact. energy: 0.888 local terms energy: -144.056820 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -47.397 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: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -531.104684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.104684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.273318 (E_RNA) where: Base-Base interactions energy: -394.354 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.002 local terms energy: -138.289778 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -600.304677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.304677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.538876 (E_RNA) where: Base-Base interactions energy: -428.455 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.041 local terms energy: -172.043139 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -47.858 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: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -589.099158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.099158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.610256 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.001 local terms energy: -161.665925 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -50.738 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: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -577.111284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.506861 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.004 local terms energy: -154.017348 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -51.093 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -568.285898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.285898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.403339 (E_RNA) where: Base-Base interactions energy: -420.236 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.002 local terms energy: -148.165502 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -567.343692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.343692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533301 (E_RNA) where: Base-Base interactions energy: -419.736 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.163 local terms energy: -147.634547 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -48.003 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: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -551.425638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.425638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.963930 (E_RNA) where: Base-Base interactions energy: -410.624 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.002 local terms energy: -141.338301 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -46.506 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: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -563.262995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.262995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.567680 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.002 local terms energy: -141.629374 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -49.825 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: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -554.283370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.283370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.941772 (E_RNA) where: Base-Base interactions energy: -399.869 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.004 local terms energy: -155.322464 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.658 (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: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -532.431093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.431093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.118373 (E_RNA) where: Base-Base interactions energy: -405.239 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.004 local terms energy: -127.875144 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -46.659 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: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -536.341825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.341825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.012822 (E_RNA) where: Base-Base interactions energy: -401.989 where: short stacking energy: -157.407 Base-Backbone interact. energy: -0.000 local terms energy: -135.584172 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -615.716901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.716901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.756718 (E_RNA) where: Base-Base interactions energy: -437.859 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.002 local terms energy: -177.895319 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -52.441 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: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -599.422170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.422170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.598378 (E_RNA) where: Base-Base interactions energy: -435.534 where: short stacking energy: -170.951 Base-Backbone interact. energy: -0.001 local terms energy: -164.552639 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.176 (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: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -573.294789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.294789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.646170 (E_RNA) where: Base-Base interactions energy: -426.916 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.002 local terms energy: -146.728197 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -565.753380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.753380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.840013 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.003 local terms energy: -150.876148 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.569 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: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -562.245453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.245453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.846567 (E_RNA) where: Base-Base interactions energy: -409.851 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.007 local terms energy: -152.987953 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -560.351211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.351211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.451876 (E_RNA) where: Base-Base interactions energy: -410.278 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.001 local terms energy: -150.663077 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -547.038184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.038184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.596405 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.007 local terms energy: -142.967336 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -48.178 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: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -552.385118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.385118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.668731 (E_RNA) where: Base-Base interactions energy: -413.974 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.004 local terms energy: -140.778231 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -538.122507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.122507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.279899 (E_RNA) where: Base-Base interactions energy: -397.169 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.032 local terms energy: -141.079206 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -49.247 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: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -545.151985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.151985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.658042 (E_RNA) where: Base-Base interactions energy: -385.806 where: short stacking energy: -143.368 Base-Backbone interact. energy: -0.002 local terms energy: -159.850443 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -49.531 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: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -595.411992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.411992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827009 (E_RNA) where: Base-Base interactions energy: -438.940 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.001 local terms energy: -159.937769 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -588.589220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.589220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.146144 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.006 local terms energy: -163.269096 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -578.677036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.677036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.015461 (E_RNA) where: Base-Base interactions energy: -422.986 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.002 local terms energy: -156.027436 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -565.871512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.871512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.197523 (E_RNA) where: Base-Base interactions energy: -418.825 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.002 local terms energy: -147.370005 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -48.427 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: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -564.602670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.602670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.909312 (E_RNA) where: Base-Base interactions energy: -425.476 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.001 local terms energy: -141.462508 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -558.309790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.309790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.490096 (E_RNA) where: Base-Base interactions energy: -407.463 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.289 local terms energy: -151.103135 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -549.204650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.204650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.790307 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.001 local terms energy: -150.757933 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -559.119764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.119764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.363038 (E_RNA) where: Base-Base interactions energy: -410.657 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.253 local terms energy: -148.452882 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -46.131 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: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -549.293243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.293243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.820353 (E_RNA) where: Base-Base interactions energy: -400.233 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.015 local terms energy: -152.250852 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -530.942719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.942719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.578228 (E_RNA) where: Base-Base interactions energy: -392.757 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.005 local terms energy: -138.816458 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -604.647550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.647550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.039463 (E_RNA) where: Base-Base interactions energy: -436.746 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.001 local terms energy: -168.293151 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -593.348303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.348303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.429851 (E_RNA) where: Base-Base interactions energy: -430.795 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.000 local terms energy: -162.634081 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.219 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: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -584.668187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.668187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.829677 (E_RNA) where: Base-Base interactions energy: -429.231 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.001 local terms energy: -156.032203 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -52.752 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -588.861078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.861078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.216511 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.001 local terms energy: -155.272279 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -576.035351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.035351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.425042 (E_RNA) where: Base-Base interactions energy: -424.687 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.217 local terms energy: -151.521023 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -47.509 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: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -566.956075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.956075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.058543 (E_RNA) where: Base-Base interactions energy: -419.855 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.001 local terms energy: -147.202955 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -47.879 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: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -553.767084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.767084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.418242 (E_RNA) where: Base-Base interactions energy: -405.292 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.002 local terms energy: -149.124345 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -548.565323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.565323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.932760 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.015 local terms energy: -139.799218 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -47.053 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: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -546.315358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.315358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.027650 (E_RNA) where: Base-Base interactions energy: -405.028 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.001 local terms energy: -142.449414 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -512.567289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.567289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.857991 (E_RNA) where: Base-Base interactions energy: -378.269 where: short stacking energy: -146.752 Base-Backbone interact. energy: -0.346 local terms energy: -135.243176 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -600.625182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.625182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.855680 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.002 local terms energy: -160.935290 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -48.563 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: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -592.355523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.355523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.427901 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.004 local terms energy: -162.061188 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -578.770879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.770879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.828988 (E_RNA) where: Base-Base interactions energy: -423.272 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.013 local terms energy: -155.576041 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -576.122150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.122150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.208445 (E_RNA) where: Base-Base interactions energy: -420.000 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.002 local terms energy: -156.226856 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -579.149190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.149190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.218417 (E_RNA) where: Base-Base interactions energy: -409.806 where: short stacking energy: -153.198 Base-Backbone interact. energy: -0.001 local terms energy: -169.411975 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -555.821080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.821080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.082376 (E_RNA) where: Base-Base interactions energy: -405.309 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.037 local terms energy: -150.735903 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -549.604992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.604992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.999003 (E_RNA) where: Base-Base interactions energy: -409.566 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.005 local terms energy: -140.428258 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -549.161330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.161330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.962444 (E_RNA) where: Base-Base interactions energy: -394.251 where: short stacking energy: -144.777 Base-Backbone interact. energy: -0.002 local terms energy: -156.420083 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -544.597346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.597346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.134574 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.020 local terms energy: -140.693950 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -534.165035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.165035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.486545 (E_RNA) where: Base-Base interactions energy: -395.377 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.001 local terms energy: -139.520895 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -597.977003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.977003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.054727 (E_RNA) where: Base-Base interactions energy: -435.125 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.003 local terms energy: -162.926843 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -586.828622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.828622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.535446 (E_RNA) where: Base-Base interactions energy: -423.542 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.082 local terms energy: -163.911667 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -51.078 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: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -573.379750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.379750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.481892 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.132 local terms energy: -150.122737 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -584.796496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.796496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.874562 (E_RNA) where: Base-Base interactions energy: -426.878 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.001 local terms energy: -157.996057 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -47.951 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: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -588.790354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.790354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.920617 (E_RNA) where: Base-Base interactions energy: -431.562 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.128 local terms energy: -157.230903 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -51.768 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: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -571.345037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.345037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.907402 (E_RNA) where: Base-Base interactions energy: -414.605 where: short stacking energy: -156.392 Base-Backbone interact. energy: -0.001 local terms energy: -157.301052 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.110 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: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -555.920115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.920115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.183481 (E_RNA) where: Base-Base interactions energy: -411.383 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.159 local terms energy: -144.641649 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -48.462 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: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -552.342767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.342767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.548692 (E_RNA) where: Base-Base interactions energy: -408.638 where: short stacking energy: -153.908 Base-Backbone interact. energy: -0.077 local terms energy: -143.833762 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -47.565 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: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -546.791852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.791852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.135230 (E_RNA) where: Base-Base interactions energy: -406.945 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.098 local terms energy: -140.091550 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -46.153 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: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -536.161235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.161235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.377035 (E_RNA) where: Base-Base interactions energy: -398.448 where: short stacking energy: -147.528 Base-Backbone interact. energy: -0.001 local terms energy: -137.927900 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -590.003868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.279080 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -163.253 Base-Backbone interact. energy: 0.140 local terms energy: -160.592162 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -594.972875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.972875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.184633 (E_RNA) where: Base-Base interactions energy: -427.054 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.001 local terms energy: -168.603507 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -580.810761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.810761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.977236 (E_RNA) where: Base-Base interactions energy: -421.229 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.001 local terms energy: -159.746959 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -48.959 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: 282 Temperature: 1.050000 Total energy: -581.275315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.275315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.663690 (E_RNA) where: Base-Base interactions energy: -430.283 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.003 local terms energy: -151.377871 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -573.451278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.451278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.595338 (E_RNA) where: Base-Base interactions energy: -416.708 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.004 local terms energy: -156.883325 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -50.844 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -551.817996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.817996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.274515 (E_RNA) where: Base-Base interactions energy: -412.605 where: short stacking energy: -159.848 Base-Backbone interact. energy: 0.561 local terms energy: -140.230776 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -546.699076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.699076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.453293 (E_RNA) where: Base-Base interactions energy: -400.451 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.043 local terms energy: -146.958704 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.419 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: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -557.098944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.098944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553910 (E_RNA) where: Base-Base interactions energy: -410.786 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.022 local terms energy: -147.053246 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -539.040269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.040269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.712529 (E_RNA) where: Base-Base interactions energy: -402.850 where: short stacking energy: -153.334 Base-Backbone interact. energy: -0.035 local terms energy: -136.827421 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -523.176297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.176297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.714868 (E_RNA) where: Base-Base interactions energy: -390.611 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.184 local terms energy: -132.920545 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -49.295 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: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -595.132691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.132691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.745972 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.003 local terms energy: -155.989298 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -590.573699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.573699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.844068 (E_RNA) where: Base-Base interactions energy: -426.668 where: short stacking energy: -164.656 Base-Backbone interact. energy: 1.059 local terms energy: -165.234815 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.324 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: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -583.064794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.064794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.662070 (E_RNA) where: Base-Base interactions energy: -421.051 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.289 local terms energy: -162.321772 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -48.918 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: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -584.191068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.191068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.408476 (E_RNA) where: Base-Base interactions energy: -420.965 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.001 local terms energy: -163.443016 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -52.033 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: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -578.178177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.178177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.364444 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.008 local terms energy: -160.388437 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -48.282 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: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -563.344117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.344117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.579445 (E_RNA) where: Base-Base interactions energy: -415.253 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.001 local terms energy: -148.825238 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -546.137111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.137111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.574139 (E_RNA) where: Base-Base interactions energy: -407.184 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.028 local terms energy: -139.361522 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -550.128444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.128444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.503189 (E_RNA) where: Base-Base interactions energy: -406.412 where: short stacking energy: -156.207 Base-Backbone interact. energy: 0.812 local terms energy: -144.910999 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -533.056392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.056392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.218011 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.013 local terms energy: -134.468703 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -47.513 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: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -527.206605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.206605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.350485 (E_RNA) where: Base-Base interactions energy: -398.037 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.007 local terms energy: -131.202885 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -6.775 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -597.533855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.533855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.664600 (E_RNA) where: Base-Base interactions energy: -430.468 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.002 local terms energy: -167.551474 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -601.931733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.931733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.073834 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.004 local terms energy: -172.117304 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -587.828092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.828092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.135463 (E_RNA) where: Base-Base interactions energy: -424.103 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.244 local terms energy: -163.788542 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -52.581 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: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -580.002025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.002025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.163912 (E_RNA) where: Base-Base interactions energy: -435.918 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.122 local terms energy: -144.123779 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -560.089748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.089748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.392392 (E_RNA) where: Base-Base interactions energy: -405.192 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.005 local terms energy: -155.195463 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -560.421177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.421177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.808785 (E_RNA) where: Base-Base interactions energy: -410.201 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.002 local terms energy: -150.605996 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -547.417562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.417562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.158834 (E_RNA) where: Base-Base interactions energy: -411.962 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.001 local terms energy: -136.356481 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -557.851620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.851620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.086915 (E_RNA) where: Base-Base interactions energy: -409.192 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.003 local terms energy: -148.892220 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -49.903 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: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -533.241288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.241288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.503528 (E_RNA) where: Base-Base interactions energy: -396.874 where: short stacking energy: -152.385 Base-Backbone interact. energy: -0.001 local terms energy: -136.628158 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -521.156960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.156960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.230638 (E_RNA) where: Base-Base interactions energy: -392.730 where: short stacking energy: -142.711 Base-Backbone interact. energy: -0.007 local terms energy: -128.493793 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -44.636 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: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -592.652070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.652070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.986338 (E_RNA) where: Base-Base interactions energy: -429.122 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.127 local terms energy: -163.897318 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -591.312137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.312137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.505607 (E_RNA) where: Base-Base interactions energy: -428.263 where: short stacking energy: -165.876 Base-Backbone interact. energy: 0.573 local terms energy: -163.816289 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -576.215026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.215026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.477580 (E_RNA) where: Base-Base interactions energy: -421.218 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.239 local terms energy: -155.567414 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -572.619312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.619312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.228729 (E_RNA) where: Base-Base interactions energy: -415.607 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.001 local terms energy: -161.165307 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.545 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -574.536004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.536004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.789359 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.005 local terms energy: -159.830131 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -551.763162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.763162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.134148 (E_RNA) where: Base-Base interactions energy: -409.751 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.165 local terms energy: -143.304048 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.371 (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: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -550.410336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.410336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.989100 (E_RNA) where: Base-Base interactions energy: -395.535 where: short stacking energy: -153.236 Base-Backbone interact. energy: -0.003 local terms energy: -155.450518 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -48.251 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: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -550.295817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.295817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.028676 (E_RNA) where: Base-Base interactions energy: -406.106 where: short stacking energy: -152.643 Base-Backbone interact. energy: -0.631 local terms energy: -144.291501 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -536.786170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.786170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.470052 (E_RNA) where: Base-Base interactions energy: -390.678 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.288 local terms energy: -146.504076 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -525.592435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.592435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.068689 (E_RNA) where: Base-Base interactions energy: -379.846 where: short stacking energy: -144.942 Base-Backbone interact. energy: -0.052 local terms energy: -147.789528 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -605.654779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.654779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.008026 (E_RNA) where: Base-Base interactions energy: -440.616 where: short stacking energy: -171.816 Base-Backbone interact. energy: -0.002 local terms energy: -165.390399 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -589.685123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.685123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.868237 (E_RNA) where: Base-Base interactions energy: -428.894 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.001 local terms energy: -162.148106 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -576.253107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.253107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.417102 (E_RNA) where: Base-Base interactions energy: -423.617 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.006 local terms energy: -152.793895 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -578.467507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.467507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.548975 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.001 local terms energy: -161.803483 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -574.228636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.228636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411876 (E_RNA) where: Base-Base interactions energy: -416.564 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.001 local terms energy: -157.846424 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -47.846 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: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -564.136634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.136634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.327916 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.242 local terms energy: -148.855373 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -553.838842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.838842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.060936 (E_RNA) where: Base-Base interactions energy: -402.872 where: short stacking energy: -152.063 Base-Backbone interact. energy: -0.012 local terms energy: -151.176457 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -48.712 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: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -556.889958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.889958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.096789 (E_RNA) where: Base-Base interactions energy: -409.397 where: short stacking energy: -153.917 Base-Backbone interact. energy: -0.297 local terms energy: -147.401939 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -48.183 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: 286 Temperature: 1.300000 Total energy: -549.795527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.795527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.136575 (E_RNA) where: Base-Base interactions energy: -403.175 where: short stacking energy: -152.788 Base-Backbone interact. energy: -0.018 local terms energy: -146.943798 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.541 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: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -527.470643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.470643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.966644 (E_RNA) where: Base-Base interactions energy: -393.773 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.003 local terms energy: -135.485200 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -603.793198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.793198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.877168 (E_RNA) where: Base-Base interactions energy: -430.286 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.001 local terms energy: -173.590102 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.427 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: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -579.250663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.250663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.649457 (E_RNA) where: Base-Base interactions energy: -419.963 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.134 local terms energy: -159.713480 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.399 (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: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -586.623188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.623188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.690266 (E_RNA) where: Base-Base interactions energy: -431.172 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.014 local terms energy: -155.504121 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.662 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: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -581.964901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.964901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.140065 (E_RNA) where: Base-Base interactions energy: -420.206 where: short stacking energy: -164.758 Base-Backbone interact. energy: -0.001 local terms energy: -162.933130 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -559.809860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.809860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.111081 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.270 local terms energy: -151.544686 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.965 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: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -565.981424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.981424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.572010 (E_RNA) where: Base-Base interactions energy: -414.509 where: short stacking energy: -162.997 Base-Backbone interact. energy: 0.802 local terms energy: -152.865295 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -51.962 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: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -554.302167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.302167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.825026 (E_RNA) where: Base-Base interactions energy: -408.423 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.010 local terms energy: -146.392705 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -49.166 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: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -546.434011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.434011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.687072 (E_RNA) where: Base-Base interactions energy: -400.304 where: short stacking energy: -146.931 Base-Backbone interact. energy: -0.004 local terms energy: -146.379591 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -47.070 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: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -518.793934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.793934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.628920 (E_RNA) where: Base-Base interactions energy: -387.950 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.006 local terms energy: -131.672883 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -531.103059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.103059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.340532 (E_RNA) where: Base-Base interactions energy: -398.148 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.042 local terms energy: -135.133394 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -603.076903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.076903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.183819 (E_RNA) where: Base-Base interactions energy: -435.937 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.001 local terms energy: -167.246271 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -594.233620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.233620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.301152 (E_RNA) where: Base-Base interactions energy: -430.733 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.008 local terms energy: -163.642935 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -587.090280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.090280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.520466 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.007 local terms energy: -161.347281 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -49.382 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -585.264913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.264913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.977327 (E_RNA) where: Base-Base interactions energy: -429.119 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.214 local terms energy: -156.644314 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -570.829815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.829815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.048813 (E_RNA) where: Base-Base interactions energy: -423.577 where: short stacking energy: -163.219 Base-Backbone interact. energy: 0.339 local terms energy: -147.811067 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -565.262865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.262865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.597561 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.012 local terms energy: -147.221364 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -47.914 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: 288 Temperature: 1.200000 Total energy: -565.521626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.521626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.940983 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.001 local terms energy: -158.443147 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -553.436990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.436990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.962519 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.003 local terms energy: -147.245552 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -50.279 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: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -549.409158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.409158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.945797 (E_RNA) where: Base-Base interactions energy: -410.842 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.002 local terms energy: -139.102288 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -49.521 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: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -543.228722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.228722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.435734 (E_RNA) where: Base-Base interactions energy: -404.520 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.009 local terms energy: -138.906413 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -603.340692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.340692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.511000 (E_RNA) where: Base-Base interactions energy: -436.890 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.122 local terms energy: -166.498621 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -51.886 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: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -586.981169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.981169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.201092 (E_RNA) where: Base-Base interactions energy: -417.614 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.243 local terms energy: -169.463623 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -583.040407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.040407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.681839 (E_RNA) where: Base-Base interactions energy: -418.549 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.006 local terms energy: -165.240046 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.641 (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: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -572.944451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.944451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.179148 (E_RNA) where: Base-Base interactions energy: -413.626 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.171 local terms energy: -159.853794 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -567.443920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.443920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.780650 (E_RNA) where: Base-Base interactions energy: -419.101 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.003 local terms energy: -149.911784 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.337 (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: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -577.409309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.409309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.577497 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.001 local terms energy: -153.131851 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -557.310407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.310407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.695654 (E_RNA) where: Base-Base interactions energy: -408.401 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.001 local terms energy: -149.294211 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -552.524235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.524235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.840830 (E_RNA) where: Base-Base interactions energy: -406.474 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.001 local terms energy: -146.365411 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -548.951076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.951076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.391597 (E_RNA) where: Base-Base interactions energy: -402.110 where: short stacking energy: -150.211 Base-Backbone interact. energy: -0.008 local terms energy: -147.274230 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -538.670519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.670519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.348258 (E_RNA) where: Base-Base interactions energy: -392.283 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.001 local terms energy: -147.724357 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -596.689300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.689300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.094053 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.014 local terms energy: -168.279275 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -590.526721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.526721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.681326 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.001 local terms energy: -165.796411 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -51.205 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: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -576.780473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.780473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.223581 (E_RNA) where: Base-Base interactions energy: -427.061 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.575 local terms energy: -149.709033 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -581.288550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.288550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.663008 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.021 local terms energy: -158.758997 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -51.164 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: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -565.673023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.673023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.989064 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.001 local terms energy: -141.421440 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.316 (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: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -558.608225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.608225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.836678 (E_RNA) where: Base-Base interactions energy: -412.222 where: short stacking energy: -154.370 Base-Backbone interact. energy: 1.951 local terms energy: -148.565597 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -562.473741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.473741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.688844 (E_RNA) where: Base-Base interactions energy: -396.481 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.005 local terms energy: -166.203460 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -545.749045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.749045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.727667 (E_RNA) where: Base-Base interactions energy: -393.683 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.011 local terms energy: -153.034148 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -542.125186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.125186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.929223 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -151.856 Base-Backbone interact. energy: -0.090 local terms energy: -144.739154 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -47.321 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: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -535.398931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.398931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.942884 (E_RNA) where: Base-Base interactions energy: -393.434 where: short stacking energy: -150.977 Base-Backbone interact. energy: -0.305 local terms energy: -142.204295 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -47.217 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: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -597.354689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.354689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.602846 (E_RNA) where: Base-Base interactions energy: -435.499 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.001 local terms energy: -162.693048 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -586.004265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.004265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.194898 (E_RNA) where: Base-Base interactions energy: -426.897 where: short stacking energy: -166.059 Base-Backbone interact. energy: -0.001 local terms energy: -159.296787 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -50.391 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: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -574.935124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.935124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.258521 (E_RNA) where: Base-Base interactions energy: -413.313 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.000 local terms energy: -161.945171 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -48.218 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: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -569.047686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.047686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.940699 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.057 local terms energy: -146.484899 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -563.652613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.652613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.129471 (E_RNA) where: Base-Base interactions energy: -415.800 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.004 local terms energy: -149.209540 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -561.262303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.262303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.667233 (E_RNA) where: Base-Base interactions energy: -420.077 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.001 local terms energy: -141.589599 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -549.606449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.606449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.815182 (E_RNA) where: Base-Base interactions energy: -412.165 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.006 local terms energy: -137.644133 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -546.152000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.152000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528319 (E_RNA) where: Base-Base interactions energy: -401.937 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.049 local terms energy: -145.708361 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -541.081965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.081965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.552022 (E_RNA) where: Base-Base interactions energy: -405.563 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.001 local terms energy: -135.988032 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -44.929 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -538.796281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.796281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.508152 (E_RNA) where: Base-Base interactions energy: -397.214 where: short stacking energy: -152.543 Base-Backbone interact. energy: -0.006 local terms energy: -142.288747 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -589.928070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.928070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.211371 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.242 local terms energy: -161.674499 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -588.068885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.068885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.240945 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.313 local terms energy: -159.651819 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -579.005714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.271217 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.019 local terms energy: -153.059164 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -574.813224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.813224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.266027 (E_RNA) where: Base-Base interactions energy: -415.787 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.001 local terms energy: -159.477675 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -572.821493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.821493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.312503 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.001 local terms energy: -149.932835 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.744 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: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -552.017568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.017568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.553852 (E_RNA) where: Base-Base interactions energy: -404.923 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.004 local terms energy: -147.627193 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -565.164490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.164490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.600284 (E_RNA) where: Base-Base interactions energy: -413.304 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.002 local terms energy: -154.385559 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -540.271267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.271267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.483570 (E_RNA) where: Base-Base interactions energy: -397.714 where: short stacking energy: -141.262 Base-Backbone interact. energy: -0.047 local terms energy: -142.722731 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -48.080 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: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -543.881133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.881133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.519039 (E_RNA) where: Base-Base interactions energy: -400.544 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.003 local terms energy: -143.971643 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -535.511475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.511475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.080134 (E_RNA) where: Base-Base interactions energy: -393.082 where: short stacking energy: -148.760 Base-Backbone interact. energy: -0.001 local terms energy: -142.997241 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -46.639 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: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -594.648242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.648242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.772745 (E_RNA) where: Base-Base interactions energy: -432.370 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.002 local terms energy: -162.551146 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.125 (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: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -588.489400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.489400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.769403 (E_RNA) where: Base-Base interactions energy: -428.632 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.215 local terms energy: -160.811958 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -583.772040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.772040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.032146 (E_RNA) where: Base-Base interactions energy: -430.077 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.291 local terms energy: -154.789399 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -578.783478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.783478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.921766 (E_RNA) where: Base-Base interactions energy: -416.045 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.000 local terms energy: -162.876660 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -50.717 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: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -563.899667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.899667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.130446 (E_RNA) where: Base-Base interactions energy: -413.241 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.006 local terms energy: -150.884108 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -48.687 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: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -566.564738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.564738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.136241 (E_RNA) where: Base-Base interactions energy: -418.863 where: short stacking energy: -162.592 Base-Backbone interact. energy: 0.135 local terms energy: -150.139053 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -554.462710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.462710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.842377 (E_RNA) where: Base-Base interactions energy: -405.169 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.004 local terms energy: -149.669507 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -46.209 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: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -541.418972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.418972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.339192 (E_RNA) where: Base-Base interactions energy: -395.708 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.126 local terms energy: -148.505461 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -552.173371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.173371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.809580 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.001 local terms energy: -140.445668 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -524.563694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.563694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.881802 (E_RNA) where: Base-Base interactions energy: -406.800 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.213 local terms energy: -117.868183 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -47.685 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: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -603.563965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.563965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.616902 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.003 local terms energy: -165.871713 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -573.615285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.615285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.783430 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.019 local terms energy: -152.973839 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -48.586 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -589.648906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.648906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.885097 (E_RNA) where: Base-Base interactions energy: -421.722 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.212 local terms energy: -167.951481 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.135 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: 294 Temperature: 1.050000 Total energy: -582.631910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.631910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.903577 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.002 local terms energy: -163.440422 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -563.551364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.551364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.928974 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.014 local terms energy: -154.546596 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -558.782285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.782285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.104773 (E_RNA) where: Base-Base interactions energy: -407.760 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.006 local terms energy: -151.337997 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -562.651419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.651419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.886891 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.578 local terms energy: -149.982782 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -46.209 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: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -535.332121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.332121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.615050 (E_RNA) where: Base-Base interactions energy: -394.442 where: short stacking energy: -140.916 Base-Backbone interact. energy: -0.006 local terms energy: -141.166681 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -542.056478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.056478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.401942 (E_RNA) where: Base-Base interactions energy: -394.203 where: short stacking energy: -149.919 Base-Backbone interact. energy: -0.002 local terms energy: -149.231856 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -548.798258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.798258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.627905 (E_RNA) where: Base-Base interactions energy: -394.911 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.013 local terms energy: -154.704453 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -48.582 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: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -598.954272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.954272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.098694 (E_RNA) where: Base-Base interactions energy: -434.424 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.002 local terms energy: -164.673485 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -587.210732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.210732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.352388 (E_RNA) where: Base-Base interactions energy: -429.382 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.034 local terms energy: -157.935813 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -575.866712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.866712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.996167 (E_RNA) where: Base-Base interactions energy: -422.224 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.001 local terms energy: -153.770625 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.244 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: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -574.758103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.758103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.165243 (E_RNA) where: Base-Base interactions energy: -424.545 where: short stacking energy: -158.666 Base-Backbone interact. energy: -0.002 local terms energy: -151.012786 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -565.176420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.176420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.161882 (E_RNA) where: Base-Base interactions energy: -407.623 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.002 local terms energy: -158.590497 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -548.978981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.978981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.423776 (E_RNA) where: Base-Base interactions energy: -403.300 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.001 local terms energy: -146.122709 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -50.234 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: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -555.009261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.009261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.601148 (E_RNA) where: Base-Base interactions energy: -411.720 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.000 local terms energy: -143.881150 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -547.831630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.831630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.192764 (E_RNA) where: Base-Base interactions energy: -406.366 where: short stacking energy: -148.170 Base-Backbone interact. energy: 0.896 local terms energy: -143.195701 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -520.022483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.022483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.600106 (E_RNA) where: Base-Base interactions energy: -392.169 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.028 local terms energy: -128.403606 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -48.023 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: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -519.906792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.906792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.394240 (E_RNA) where: Base-Base interactions energy: -396.554 where: short stacking energy: -148.304 Base-Backbone interact. energy: -0.001 local terms energy: -123.977356 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -600.255248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.255248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.422753 (E_RNA) where: Base-Base interactions energy: -439.808 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.001 local terms energy: -160.613902 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -51.786 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: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -588.570012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.570012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.796416 (E_RNA) where: Base-Base interactions energy: -435.932 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.001 local terms energy: -152.863288 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -51.708 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -580.113774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.113774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.323079 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.001 local terms energy: -160.146655 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -570.705433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.705433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.824269 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.002 local terms energy: -152.850066 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -558.667714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.667714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.919279 (E_RNA) where: Base-Base interactions energy: -408.021 where: short stacking energy: -148.387 Base-Backbone interact. energy: -0.004 local terms energy: -150.894752 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -45.281 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -558.144254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.144254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.634781 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.025 local terms energy: -150.313766 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -543.214838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.214838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.935075 (E_RNA) where: Base-Base interactions energy: -406.176 where: short stacking energy: -154.655 Base-Backbone interact. energy: -0.009 local terms energy: -138.027188 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -551.050830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.050830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.643731 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.001 local terms energy: -146.544949 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -535.731016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.731016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.197694 (E_RNA) where: Base-Base interactions energy: -394.223 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.052 local terms energy: -142.922524 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -529.909560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.909560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.555146 (E_RNA) where: Base-Base interactions energy: -394.832 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.296 local terms energy: -135.427790 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -597.316621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.316621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.407347 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.006 local terms energy: -164.670471 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -588.704321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.704321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.850399 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.241 local terms energy: -151.226055 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -582.751820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.751820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.882269 (E_RNA) where: Base-Base interactions energy: -431.344 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.001 local terms energy: -151.537331 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -573.535888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.535888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.674706 (E_RNA) where: Base-Base interactions energy: -415.598 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.002 local terms energy: -158.074362 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -567.719040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.719040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.842261 (E_RNA) where: Base-Base interactions energy: -418.336 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.001 local terms energy: -149.504773 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -49.994 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: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -558.818470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.818470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.221711 (E_RNA) where: Base-Base interactions energy: -405.985 where: short stacking energy: -152.001 Base-Backbone interact. energy: 0.209 local terms energy: -155.101068 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -558.894510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.894510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.389417 (E_RNA) where: Base-Base interactions energy: -403.798 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.023 local terms energy: -156.049111 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -554.035359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.035359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.593474 (E_RNA) where: Base-Base interactions energy: -405.809 where: short stacking energy: -160.823 Base-Backbone interact. energy: -0.001 local terms energy: -148.783384 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -48.244 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: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -536.582393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.582393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.090755 (E_RNA) where: Base-Base interactions energy: -397.551 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.002 local terms energy: -139.537597 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -540.309625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.309625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.398006 (E_RNA) where: Base-Base interactions energy: -395.048 where: short stacking energy: -148.930 Base-Backbone interact. energy: -0.006 local terms energy: -146.109854 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -599.517050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.517050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.750930 (E_RNA) where: Base-Base interactions energy: -427.465 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.003 local terms energy: -172.662908 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -585.599823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.599823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.804654 (E_RNA) where: Base-Base interactions energy: -431.936 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.000 local terms energy: -153.868076 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -594.856096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.856096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.927740 (E_RNA) where: Base-Base interactions energy: -428.241 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.015 local terms energy: -166.920051 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -575.251378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.251378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.681417 (E_RNA) where: Base-Base interactions energy: -423.690 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.003 local terms energy: -151.988611 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -578.291659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.291659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.554818 (E_RNA) where: Base-Base interactions energy: -423.273 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.000 local terms energy: -155.281403 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -545.085853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.085853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.412413 (E_RNA) where: Base-Base interactions energy: -407.747 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.042 local terms energy: -138.420929 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -554.986979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.986979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.355972 (E_RNA) where: Base-Base interactions energy: -414.566 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.047 local terms energy: -143.097183 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -561.863970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.863970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.441607 (E_RNA) where: Base-Base interactions energy: -417.805 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.017 local terms energy: -144.619825 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -542.580231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.580231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.947330 (E_RNA) where: Base-Base interactions energy: -396.802 where: short stacking energy: -149.919 Base-Backbone interact. energy: -0.010 local terms energy: -148.680642 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -522.845496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.845496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.514960 (E_RNA) where: Base-Base interactions energy: -393.900 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.180 local terms energy: -130.588582 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -599.312341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.312341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.435541 (E_RNA) where: Base-Base interactions energy: -434.085 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.001 local terms energy: -165.626562 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -588.367911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.367911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.472162 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.002 local terms energy: -154.331705 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -587.962323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.962323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.236032 (E_RNA) where: Base-Base interactions energy: -416.643 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.001 local terms energy: -171.592792 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -51.396 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: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -567.194652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.194652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.613652 (E_RNA) where: Base-Base interactions energy: -409.163 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.575 local terms energy: -157.917813 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -563.156223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.156223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.484703 (E_RNA) where: Base-Base interactions energy: -413.862 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.122 local terms energy: -149.500456 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -556.739122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.739122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.126377 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.011 local terms energy: -155.944196 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -51.306 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: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -535.825852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.825852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.782225 (E_RNA) where: Base-Base interactions energy: -391.776 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.421 local terms energy: -144.793508 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -557.904934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.904934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.021506 (E_RNA) where: Base-Base interactions energy: -409.692 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.575 local terms energy: -148.753812 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -547.163742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.163742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.767873 (E_RNA) where: Base-Base interactions energy: -396.978 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.002 local terms energy: -150.787882 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -527.082443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.082443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.518476 (E_RNA) where: Base-Base interactions energy: -393.361 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.242 local terms energy: -133.915707 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -45.422 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: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -600.399963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.399963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.533740 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.004 local terms energy: -166.266793 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -589.818447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.818447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.220702 (E_RNA) where: Base-Base interactions energy: -423.929 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.003 local terms energy: -166.288858 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -580.293297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.293297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.392184 (E_RNA) where: Base-Base interactions energy: -417.086 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.238 local terms energy: -164.418109 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -581.372073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.372073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.534135 (E_RNA) where: Base-Base interactions energy: -433.605 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.002 local terms energy: -147.926430 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -572.763858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.763858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.974538 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.003 local terms energy: -159.153971 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -49.238 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: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -566.593397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.593397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.911660 (E_RNA) where: Base-Base interactions energy: -420.166 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.010 local terms energy: -146.736455 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -51.435 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: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -557.264400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.264400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.783073 (E_RNA) where: Base-Base interactions energy: -409.590 where: short stacking energy: -158.351 Base-Backbone interact. energy: 0.302 local terms energy: -148.495018 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -534.806326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.806326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.790658 (E_RNA) where: Base-Base interactions energy: -395.502 where: short stacking energy: -154.708 Base-Backbone interact. energy: 0.748 local terms energy: -141.036473 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -558.984781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.984781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.312297 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.001 local terms energy: -147.162445 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -518.830574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.830574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.510897 (E_RNA) where: Base-Base interactions energy: -396.815 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.178 local terms energy: -122.888513 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -596.045820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.045820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.241904 (E_RNA) where: Base-Base interactions energy: -429.786 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.001 local terms energy: -166.949395 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -590.749881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.749881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.065941 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.041 local terms energy: -159.275872 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -584.123799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.123799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.395732 (E_RNA) where: Base-Base interactions energy: -429.634 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.010 local terms energy: -154.751149 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -579.249686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.249686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664417 (E_RNA) where: Base-Base interactions energy: -426.844 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.045 local terms energy: -152.775497 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -568.280634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.280634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.695634 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.000 local terms energy: -151.762381 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -48.819 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: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -566.643385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.643385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.838999 (E_RNA) where: Base-Base interactions energy: -421.028 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.001 local terms energy: -145.810409 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -553.071186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.071186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.632464 (E_RNA) where: Base-Base interactions energy: -411.059 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.006 local terms energy: -142.567171 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -552.819479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.819479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.402200 (E_RNA) where: Base-Base interactions energy: -401.255 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.002 local terms energy: -152.145319 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -46.719 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: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -552.459352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.459352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.699951 (E_RNA) where: Base-Base interactions energy: -409.091 where: short stacking energy: -154.095 Base-Backbone interact. energy: -0.008 local terms energy: -143.601015 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -49.229 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: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -531.956992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.956992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.541851 (E_RNA) where: Base-Base interactions energy: -388.937 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.001 local terms energy: -146.278675 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.675 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -600.947755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.947755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093652 (E_RNA) where: Base-Base interactions energy: -440.302 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.001 local terms energy: -161.361127 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -593.131389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.131389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.219412 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.004 local terms energy: -158.563512 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -583.582793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.582793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.809687 (E_RNA) where: Base-Base interactions energy: -425.653 where: short stacking energy: -162.323 Base-Backbone interact. energy: -0.000 local terms energy: -158.156755 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -50.321 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: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -575.708468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.708468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.102121 (E_RNA) where: Base-Base interactions energy: -417.641 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.002 local terms energy: -158.459368 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -50.276 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: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -567.046070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.046070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.377031 (E_RNA) where: Base-Base interactions energy: -412.351 where: short stacking energy: -156.726 Base-Backbone interact. energy: -0.001 local terms energy: -155.024906 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -49.484 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: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -555.440208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.440208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.756447 (E_RNA) where: Base-Base interactions energy: -411.288 where: short stacking energy: -158.010 Base-Backbone interact. energy: -0.004 local terms energy: -144.464707 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -47.672 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: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -546.343055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.343055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.749867 (E_RNA) where: Base-Base interactions energy: -404.396 where: short stacking energy: -151.034 Base-Backbone interact. energy: -0.132 local terms energy: -142.221799 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -539.153324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.153324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.448959 (E_RNA) where: Base-Base interactions energy: -399.586 where: short stacking energy: -154.261 Base-Backbone interact. energy: -0.001 local terms energy: -139.861168 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -46.615 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: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -529.975410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.975410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.400154 (E_RNA) where: Base-Base interactions energy: -392.683 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.026 local terms energy: -138.675995 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -546.146539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.146539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.622722 (E_RNA) where: Base-Base interactions energy: -394.821 where: short stacking energy: -152.000 Base-Backbone interact. energy: -0.020 local terms energy: -151.781509 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -600.502456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.502456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.906069 (E_RNA) where: Base-Base interactions energy: -437.788 where: short stacking energy: -168.651 Base-Backbone interact. energy: -0.004 local terms energy: -163.113639 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -595.537549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.537549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.634504 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.000 local terms energy: -158.345464 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -578.540922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.540922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623716 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.015 local terms energy: -162.000222 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -51.559 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: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -582.510399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.510399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.720781 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.001 local terms energy: -159.008118 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -52.081 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: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -568.637855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.637855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.931967 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.001 local terms energy: -143.639077 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -51.013 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: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -557.286230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.286230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.469410 (E_RNA) where: Base-Base interactions energy: -413.578 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.130 local terms energy: -143.761583 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -570.328380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.328380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.674549 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.000 local terms energy: -145.223140 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -549.983484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.983484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.473852 (E_RNA) where: Base-Base interactions energy: -409.590 where: short stacking energy: -154.094 Base-Backbone interact. energy: -0.002 local terms energy: -140.881325 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -49.044 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: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -534.326155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.326155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.832687 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -151.691 Base-Backbone interact. energy: -0.001 local terms energy: -139.425500 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -522.595430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.595430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.661579 (E_RNA) where: Base-Base interactions energy: -386.432 where: short stacking energy: -152.570 Base-Backbone interact. energy: -0.298 local terms energy: -136.931388 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -48.246 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: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -593.353878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.353878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.746204 (E_RNA) where: Base-Base interactions energy: -429.131 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.001 local terms energy: -165.435222 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -592.661244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.661244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.911169 (E_RNA) where: Base-Base interactions energy: -424.165 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.576 local terms energy: -168.379824 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 0.250 (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: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -586.547048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.547048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.811271 (E_RNA) where: Base-Base interactions energy: -418.424 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.003 local terms energy: -168.383884 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -575.651976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.651976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.783129 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.001 local terms energy: -158.660353 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -576.971360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.971360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.677239 (E_RNA) where: Base-Base interactions energy: -416.760 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.006 local terms energy: -160.910761 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -565.895619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.895619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.290293 (E_RNA) where: Base-Base interactions energy: -416.275 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.218 local terms energy: -149.798080 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -554.809861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.809861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.370429 (E_RNA) where: Base-Base interactions energy: -410.678 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.017 local terms energy: -144.675462 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -560.281148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.281148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.786751 (E_RNA) where: Base-Base interactions energy: -406.402 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.004 local terms energy: -154.381161 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.619 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: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -519.659978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.659978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.082062 (E_RNA) where: Base-Base interactions energy: -389.439 where: short stacking energy: -148.052 Base-Backbone interact. energy: -0.004 local terms energy: -130.638774 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -519.237818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.237818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.390262 (E_RNA) where: Base-Base interactions energy: -398.632 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.005 local terms energy: -120.753854 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -9.027 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -45.812 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: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -596.629193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.629193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.908059 (E_RNA) where: Base-Base interactions energy: -431.250 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.000 local terms energy: -166.075401 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -592.703060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.703060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.218608 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.001 local terms energy: -162.604231 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -50.767 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: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -583.898754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.898754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.042099 (E_RNA) where: Base-Base interactions energy: -420.907 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.075 local terms energy: -163.060825 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -574.743056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.743056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.184487 (E_RNA) where: Base-Base interactions energy: -419.146 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.003 local terms energy: -156.034745 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -566.238876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.238876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.576913 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.019 local terms energy: -150.571382 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -574.162627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.162627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.389917 (E_RNA) where: Base-Base interactions energy: -423.196 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.001 local terms energy: -151.192483 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -51.891 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: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -563.329582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.329582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.871992 (E_RNA) where: Base-Base interactions energy: -415.872 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.001 local terms energy: -147.999273 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -552.904591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.904591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.453263 (E_RNA) where: Base-Base interactions energy: -401.181 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.608 local terms energy: -151.664223 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -46.697 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: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -538.984063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.984063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.368676 (E_RNA) where: Base-Base interactions energy: -410.788 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.030 local terms energy: -128.551047 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -520.916987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.916987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.878884 (E_RNA) where: Base-Base interactions energy: -387.179 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.202 local terms energy: -134.497418 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -599.179717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.179717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.232077 (E_RNA) where: Base-Base interactions energy: -432.618 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.002 local terms energy: -166.612689 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -52.522 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: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -589.339098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.339098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.515867 (E_RNA) where: Base-Base interactions energy: -430.048 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.002 local terms energy: -159.466465 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -591.562023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.562023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.786588 (E_RNA) where: Base-Base interactions energy: -430.564 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.003 local terms energy: -161.219863 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -48.954 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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -585.234034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.234034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.444919 (E_RNA) where: Base-Base interactions energy: -429.942 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.001 local terms energy: -155.501828 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -568.211031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.211031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.548256 (E_RNA) where: Base-Base interactions energy: -415.441 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.005 local terms energy: -154.224443 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -555.570832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.570832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.942504 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.052 local terms energy: -152.612581 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -44.879 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: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -562.846168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.846168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.011817 (E_RNA) where: Base-Base interactions energy: -404.266 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.216 local terms energy: -158.529875 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -552.460305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.460305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.682557 (E_RNA) where: Base-Base interactions energy: -406.782 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.002 local terms energy: -145.898617 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -49.945 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: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -528.987460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.987460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.192661 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.003 local terms energy: -134.658170 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -523.492416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.492416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.137639 (E_RNA) where: Base-Base interactions energy: -392.257 where: short stacking energy: -153.066 Base-Backbone interact. energy: -0.009 local terms energy: -131.916704 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.645 (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: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -594.957756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.957756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.670598 (E_RNA) where: Base-Base interactions energy: -425.967 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.003 local terms energy: -169.700932 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -52.176 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: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -590.647844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.647844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.217705 (E_RNA) where: Base-Base interactions energy: -428.437 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.000 local terms energy: -162.780069 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -583.594719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.021917 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.006 local terms energy: -166.167882 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -580.087109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.087109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.279898 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.001 local terms energy: -154.934479 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -569.419624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.419624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.664438 (E_RNA) where: Base-Base interactions energy: -425.848 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.001 local terms energy: -145.342601 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -555.989857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.989857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.049002 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.002 local terms energy: -151.720744 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -49.380 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: 307 Temperature: 1.200000 Total energy: -558.183985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.183985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.540043 (E_RNA) where: Base-Base interactions energy: -413.807 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.004 local terms energy: -144.729135 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -550.156057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.156057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.326439 (E_RNA) where: Base-Base interactions energy: -398.583 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.148 local terms energy: -152.036441 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -546.463716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.463716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.512186 (E_RNA) where: Base-Base interactions energy: -401.079 where: short stacking energy: -153.980 Base-Backbone interact. energy: -0.002 local terms energy: -146.431267 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -511.904961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.904961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.658437 (E_RNA) where: Base-Base interactions energy: -375.785 where: short stacking energy: -143.635 Base-Backbone interact. energy: 1.015 local terms energy: -138.053736 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -590.334273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.334273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.524556 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.046 local terms energy: -158.213155 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -48.765 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: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -591.708058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.708058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.888920 (E_RNA) where: Base-Base interactions energy: -431.029 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.123 local terms energy: -160.737506 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -50.186 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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -584.536514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.536514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.728870 (E_RNA) where: Base-Base interactions energy: -421.190 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.002 local terms energy: -163.536716 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.710 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: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -582.019141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.019141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.545574 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.001 local terms energy: -163.970669 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -575.290564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.564788 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.240 local terms energy: -156.924432 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -564.855154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.855154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.094238 (E_RNA) where: Base-Base interactions energy: -408.619 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.002 local terms energy: -157.264226 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -554.572120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.572120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.783150 (E_RNA) where: Base-Base interactions energy: -408.725 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.000 local terms energy: -146.058115 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -540.489124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.489124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.960893 (E_RNA) where: Base-Base interactions energy: -399.314 where: short stacking energy: -152.944 Base-Backbone interact. energy: -0.043 local terms energy: -141.949183 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -536.083897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.083897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.493072 (E_RNA) where: Base-Base interactions energy: -399.025 where: short stacking energy: -153.917 Base-Backbone interact. energy: -0.009 local terms energy: -138.022378 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -535.060456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.060456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.197521 (E_RNA) where: Base-Base interactions energy: -403.614 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.005 local terms energy: -131.578419 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -49.083 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: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -604.285023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.285023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.734243 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.001 local terms energy: -171.691243 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -595.896258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.896258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.919045 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.280 local terms energy: -167.088740 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.971 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: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -587.720861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.720861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.827581 (E_RNA) where: Base-Base interactions energy: -422.299 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.000 local terms energy: -165.528345 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -589.009302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.009302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.555440 (E_RNA) where: Base-Base interactions energy: -427.484 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.001 local terms energy: -162.070217 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -51.286 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: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -582.452125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.452125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.736789 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.076 local terms energy: -165.677478 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -50.692 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: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -551.292997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.292997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.544765 (E_RNA) where: Base-Base interactions energy: -405.708 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.001 local terms energy: -146.806978 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -555.239794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.239794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.610337 (E_RNA) where: Base-Base interactions energy: -406.426 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.001 local terms energy: -149.183122 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -542.651905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.651905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.347764 (E_RNA) where: Base-Base interactions energy: -404.372 where: short stacking energy: -153.931 Base-Backbone interact. energy: -0.001 local terms energy: -138.975113 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -45.821 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: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -533.764961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.764961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.075758 (E_RNA) where: Base-Base interactions energy: -392.223 where: short stacking energy: -153.596 Base-Backbone interact. energy: -0.003 local terms energy: -143.988064 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -549.315823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.315823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.367136 (E_RNA) where: Base-Base interactions energy: -407.368 where: short stacking energy: -159.464 Base-Backbone interact. energy: 0.303 local terms energy: -142.302075 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -593.789307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.789307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.874906 (E_RNA) where: Base-Base interactions energy: -434.563 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.001 local terms energy: -159.309952 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -50.190 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: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -590.143556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.143556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.316568 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.001 local terms energy: -163.942762 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -590.691674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.691674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.885467 (E_RNA) where: Base-Base interactions energy: -427.805 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.001 local terms energy: -163.078762 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -575.556431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.556431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.066674 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.002 local terms energy: -156.984093 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -571.819758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.819758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.078247 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.001 local terms energy: -154.401554 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.164 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: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -563.847355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.847355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.301410 (E_RNA) where: Base-Base interactions energy: -417.834 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.002 local terms energy: -148.604349 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -552.685730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.685730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.404355 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.005 local terms energy: -154.146545 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -532.274172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.274172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.778215 (E_RNA) where: Base-Base interactions energy: -401.753 where: short stacking energy: -146.315 Base-Backbone interact. energy: 3.352 local terms energy: -134.376731 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -48.131 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: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -543.390517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.390517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.870125 (E_RNA) where: Base-Base interactions energy: -395.747 where: short stacking energy: -147.289 Base-Backbone interact. energy: -0.040 local terms energy: -148.083127 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -46.763 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: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -533.605836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.605836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.089323 (E_RNA) where: Base-Base interactions energy: -386.275 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.007 local terms energy: -147.807409 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -592.011163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.011163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.122122 (E_RNA) where: Base-Base interactions energy: -433.112 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.002 local terms energy: -159.008834 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -51.231 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -587.737886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.737886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.915888 (E_RNA) where: Base-Base interactions energy: -429.698 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.000 local terms energy: -158.217318 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -586.808012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.808012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.004994 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.000 local terms energy: -158.056294 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -571.576626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.839283 (E_RNA) where: Base-Base interactions energy: -421.756 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.003 local terms energy: -150.079924 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -47.963 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: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -578.336576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.336576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.476880 (E_RNA) where: Base-Base interactions energy: -415.555 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.000 local terms energy: -162.922161 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -49.728 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: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -558.108100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.108100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.477778 (E_RNA) where: Base-Base interactions energy: -416.228 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.125 local terms energy: -142.125098 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -549.897010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.897010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.759419 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.003 local terms energy: -144.453173 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -546.599156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.599156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.144762 (E_RNA) where: Base-Base interactions energy: -409.009 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.003 local terms energy: -138.132545 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -523.817787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.817787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.529210 (E_RNA) where: Base-Base interactions energy: -387.859 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.001 local terms energy: -138.668927 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -530.346180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.346180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.904705 (E_RNA) where: Base-Base interactions energy: -397.386 where: short stacking energy: -150.044 Base-Backbone interact. energy: -0.004 local terms energy: -133.515169 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -590.840595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.840595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.042232 (E_RNA) where: Base-Base interactions energy: -429.208 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.001 local terms energy: -161.832530 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.445 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -588.048245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.048245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.316898 (E_RNA) where: Base-Base interactions energy: -428.726 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.000 local terms energy: -159.590863 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -51.743 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: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -577.017991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.017991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.381229 (E_RNA) where: Base-Base interactions energy: -426.412 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.242 local terms energy: -150.727855 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -51.060 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: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -579.170974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.170974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.361954 (E_RNA) where: Base-Base interactions energy: -422.547 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.001 local terms energy: -156.928558 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -583.395845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.395845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.676916 (E_RNA) where: Base-Base interactions energy: -416.476 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.002 local terms energy: -167.198665 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -560.569926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.569926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.826602 (E_RNA) where: Base-Base interactions energy: -418.033 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.010 local terms energy: -143.021172 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -568.793756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.793756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.965316 (E_RNA) where: Base-Base interactions energy: -420.554 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.279 local terms energy: -151.001608 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -538.585323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.585323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.062550 (E_RNA) where: Base-Base interactions energy: -392.648 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.041 local terms energy: -146.373102 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -540.359744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.359744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.589950 (E_RNA) where: Base-Base interactions energy: -403.314 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.005 local terms energy: -137.270873 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -46.525 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: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -541.030232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.030232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.315840 (E_RNA) where: Base-Base interactions energy: -407.996 where: short stacking energy: -156.658 Base-Backbone interact. energy: -0.002 local terms energy: -133.317116 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -598.462566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.462566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.552406 (E_RNA) where: Base-Base interactions energy: -428.420 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.003 local terms energy: -170.129582 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -51.674 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: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -582.602456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.602456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.720140 (E_RNA) where: Base-Base interactions energy: -441.206 where: short stacking energy: -174.076 Base-Backbone interact. energy: -0.159 local terms energy: -141.355280 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -49.813 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: 313 Temperature: 1.000000 Total energy: -579.275857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.275857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802066 (E_RNA) where: Base-Base interactions energy: -424.853 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.295 local terms energy: -154.653775 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -50.522 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: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -574.464467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.464467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.663935 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.211 local terms energy: -147.434278 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -578.047288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.047288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.407578 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.002 local terms energy: -156.301818 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -562.207894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.207894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.719420 (E_RNA) where: Base-Base interactions energy: -414.253 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.001 local terms energy: -148.465367 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -546.181546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.181546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.708137 (E_RNA) where: Base-Base interactions energy: -407.267 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.002 local terms energy: -139.473913 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -545.888567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.888567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.394168 (E_RNA) where: Base-Base interactions energy: -404.444 where: short stacking energy: -148.293 Base-Backbone interact. energy: -0.011 local terms energy: -141.938534 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -45.972 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: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -553.492828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.492828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.772595 (E_RNA) where: Base-Base interactions energy: -414.792 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.003 local terms energy: -138.978486 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -532.807875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.807875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.425005 (E_RNA) where: Base-Base interactions energy: -390.491 where: short stacking energy: -149.349 Base-Backbone interact. energy: 0.230 local terms energy: -143.164468 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -590.284322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.284322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.306493 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.239 local terms energy: -158.627852 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -600.618767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.618767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.692395 (E_RNA) where: Base-Base interactions energy: -432.727 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.004 local terms energy: -167.962012 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.967 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: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -585.768919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.768919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.959565 (E_RNA) where: Base-Base interactions energy: -427.326 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.001 local terms energy: -158.632805 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -48.528 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: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -568.446742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.446742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.678287 (E_RNA) where: Base-Base interactions energy: -419.294 where: short stacking energy: -160.670 Base-Backbone interact. energy: 0.150 local terms energy: -149.534246 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -575.184289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.184289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.301718 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.001 local terms energy: -153.079403 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -573.423364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.423364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.521504 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.001 local terms energy: -151.842278 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -539.327939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.327939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.540766 (E_RNA) where: Base-Base interactions energy: -395.549 where: short stacking energy: -149.425 Base-Backbone interact. energy: -0.289 local terms energy: -143.702009 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -50.049 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: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -538.695694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.695694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.953322 (E_RNA) where: Base-Base interactions energy: -402.386 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.015 local terms energy: -136.553251 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -46.246 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: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -541.194323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.194323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.799661 (E_RNA) where: Base-Base interactions energy: -390.102 where: short stacking energy: -144.274 Base-Backbone interact. energy: -0.001 local terms energy: -151.696008 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -50.841 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: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -523.202279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.202279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.691776 (E_RNA) where: Base-Base interactions energy: -389.686 where: short stacking energy: -149.221 Base-Backbone interact. energy: -0.009 local terms energy: -133.997193 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -602.525304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.525304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.678218 (E_RNA) where: Base-Base interactions energy: -439.259 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.001 local terms energy: -163.418445 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -49.335 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -587.228025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.228025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.455953 (E_RNA) where: Base-Base interactions energy: -424.434 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.008 local terms energy: -163.013986 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -52.056 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: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -582.961124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.961124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.013271 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.127 local terms energy: -154.570363 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -573.736315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.736315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.985213 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -158.871 Base-Backbone interact. energy: 0.257 local terms energy: -153.644266 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -49.600 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: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -567.678849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.678849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.209466 (E_RNA) where: Base-Base interactions energy: -413.989 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.000 local terms energy: -154.220441 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.324 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: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -553.455915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.455915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.193654 (E_RNA) where: Base-Base interactions energy: -406.070 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.050 local terms energy: -149.326972 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -555.164875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.164875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.903528 (E_RNA) where: Base-Base interactions energy: -405.292 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.211 local terms energy: -150.728800 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.739 (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: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -545.163421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.163421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.455726 (E_RNA) where: Base-Base interactions energy: -402.540 where: short stacking energy: -149.479 Base-Backbone interact. energy: -0.008 local terms energy: -142.908160 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -50.808 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: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -530.128769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.128769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.371654 (E_RNA) where: Base-Base interactions energy: -400.839 where: short stacking energy: -150.557 Base-Backbone interact. energy: -0.617 local terms energy: -130.569505 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -523.038468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.038468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.590273 (E_RNA) where: Base-Base interactions energy: -386.581 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.290 local terms energy: -136.719323 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -48.499 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: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -604.584044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.584044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.741190 (E_RNA) where: Base-Base interactions energy: -427.355 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.001 local terms energy: -177.385311 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -51.524 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -597.414728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.414728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.871376 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.122 local terms energy: -167.387897 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -590.336733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.336733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.550441 (E_RNA) where: Base-Base interactions energy: -427.580 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.280 local terms energy: -162.690110 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -573.569821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.569821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.719473 (E_RNA) where: Base-Base interactions energy: -416.978 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.002 local terms energy: -156.739495 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -49.178 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: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -551.890432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.890432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.200214 (E_RNA) where: Base-Base interactions energy: -410.572 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.047 local terms energy: -141.581031 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -20.989 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: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -545.006584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.006584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.400591 (E_RNA) where: Base-Base interactions energy: -403.633 where: short stacking energy: -152.585 Base-Backbone interact. energy: -0.003 local terms energy: -143.736431 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -539.872277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.872277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.297190 (E_RNA) where: Base-Base interactions energy: -397.743 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.306 local terms energy: -144.318899 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -561.096232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.096232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.519815 (E_RNA) where: Base-Base interactions energy: -420.935 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.001 local terms energy: -141.550281 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -528.802341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.802341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.416931 (E_RNA) where: Base-Base interactions energy: -391.711 where: short stacking energy: -147.925 Base-Backbone interact. energy: -0.157 local terms energy: -137.548465 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.954 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: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -512.122166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.122166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.446411 (E_RNA) where: Base-Base interactions energy: -383.842 where: short stacking energy: -145.020 Base-Backbone interact. energy: -0.259 local terms energy: -129.345476 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -600.001161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.001161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.232411 (E_RNA) where: Base-Base interactions energy: -439.465 where: short stacking energy: -170.690 Base-Backbone interact. energy: -0.001 local terms energy: -160.766427 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -50.795 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: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -588.232982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.232982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.677048 (E_RNA) where: Base-Base interactions energy: -428.983 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.001 local terms energy: -159.692559 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.140 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: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -578.911376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.911376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.143540 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.001 local terms energy: -149.616357 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -47.136 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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -577.653465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.653465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.718957 (E_RNA) where: Base-Base interactions energy: -421.393 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.011 local terms energy: -156.314856 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -47.479 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: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -562.361507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.361507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.774975 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.005 local terms energy: -148.312853 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -47.260 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -544.866616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.866616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.079916 (E_RNA) where: Base-Base interactions energy: -412.686 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.004 local terms energy: -133.773057 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -550.501138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.501138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.818223 (E_RNA) where: Base-Base interactions energy: -412.884 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.015 local terms energy: -137.919508 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -554.019060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.019060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.259168 (E_RNA) where: Base-Base interactions energy: -406.053 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.003 local terms energy: -148.205663 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -534.320619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.320619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.839544 (E_RNA) where: Base-Base interactions energy: -401.939 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.003 local terms energy: -133.389983 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -513.342976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.342976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.132772 (E_RNA) where: Base-Base interactions energy: -382.905 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.283 local terms energy: -130.944484 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -44.813 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: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -593.312356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.312356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.430509 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.008 local terms energy: -163.981992 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -50.394 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: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -583.401317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.401317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.544745 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -154.574 Base-Backbone interact. energy: 0.261 local terms energy: -164.368101 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -50.374 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: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -585.443317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.443317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.687902 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -163.425 Base-Backbone interact. energy: 0.348 local terms energy: -156.836086 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -574.034691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.034691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.595222 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.000 local terms energy: -156.580253 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -46.704 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: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -565.727272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.727272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.922041 (E_RNA) where: Base-Base interactions energy: -406.393 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.017 local terms energy: -159.512706 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -49.672 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: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -566.405362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.405362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.029657 (E_RNA) where: Base-Base interactions energy: -414.309 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.001 local terms energy: -152.720180 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -556.412285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.412285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.981524 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.000 local terms energy: -143.967775 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -549.129401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.129401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.672291 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.001 local terms energy: -137.762253 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.543 (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: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -526.061967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.061967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.129325 (E_RNA) where: Base-Base interactions energy: -392.810 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.123 local terms energy: -137.446536 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.250 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -532.622062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.622062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.776725 (E_RNA) where: Base-Base interactions energy: -389.301 where: short stacking energy: -148.822 Base-Backbone interact. energy: -0.218 local terms energy: -143.257647 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -49.815 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: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -596.218161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.218161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.665359 (E_RNA) where: Base-Base interactions energy: -428.163 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.000 local terms energy: -168.502042 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -584.953963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.953963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.143584 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.004 local terms energy: -154.962668 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -53.646 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -572.450702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.450702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.814905 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -159.511 Base-Backbone interact. energy: 0.439 local terms energy: -153.519153 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -50.636 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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -583.275679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.275679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.491334 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.002 local terms energy: -160.773917 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -49.963 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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -559.073101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.073101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.177675 (E_RNA) where: Base-Base interactions energy: -407.645 where: short stacking energy: -155.163 Base-Backbone interact. energy: -0.007 local terms energy: -151.526203 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -47.642 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: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -573.677637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.677637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.204215 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.122 local terms energy: -158.827823 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -562.958162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.958162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269055 (E_RNA) where: Base-Base interactions energy: -414.548 where: short stacking energy: -158.653 Base-Backbone interact. energy: -0.001 local terms energy: -148.720644 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.458 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: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -542.852936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.852936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.422272 (E_RNA) where: Base-Base interactions energy: -397.894 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.036 local terms energy: -145.491942 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -49.925 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: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -535.648060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.648060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.077165 (E_RNA) where: Base-Base interactions energy: -399.937 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.315 local terms energy: -136.061530 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -530.726423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.726423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.226540 (E_RNA) where: Base-Base interactions energy: -392.524 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.002 local terms energy: -138.699962 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -589.550305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.550305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.860485 (E_RNA) where: Base-Base interactions energy: -430.110 where: short stacking energy: -167.880 Base-Backbone interact. energy: -0.001 local terms energy: -159.749569 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.595 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: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -587.109056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.109056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.415080 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.001 local terms energy: -169.536590 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -51.485 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: 320 Temperature: 1.000000 Total energy: -576.216759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.216759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.413786 (E_RNA) where: Base-Base interactions energy: -426.428 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.023 local terms energy: -149.963484 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -51.199 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: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -573.650668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.650668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.419790 (E_RNA) where: Base-Base interactions energy: -419.701 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.004 local terms energy: -154.714746 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -570.805339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.805339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.043285 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -150.286 Base-Backbone interact. energy: -0.012 local terms energy: -157.879521 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -553.758936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.513852 (E_RNA) where: Base-Base interactions energy: -410.108 where: short stacking energy: -153.878 Base-Backbone interact. energy: -0.047 local terms energy: -144.359127 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -47.338 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: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -551.175469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.175469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.543273 (E_RNA) where: Base-Base interactions energy: -405.813 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.009 local terms energy: -145.721453 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.913 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: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -547.486560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.486560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.133417 (E_RNA) where: Base-Base interactions energy: -398.030 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.000 local terms energy: -150.102858 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -49.465 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: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -514.700133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.700133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.497747 (E_RNA) where: Base-Base interactions energy: -379.686 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.079 local terms energy: -142.732857 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -538.553558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.553558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.944964 (E_RNA) where: Base-Base interactions energy: -383.104 where: short stacking energy: -146.166 Base-Backbone interact. energy: -0.019 local terms energy: -157.070901 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -594.813477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.813477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.999802 (E_RNA) where: Base-Base interactions energy: -438.507 where: short stacking energy: -167.485 Base-Backbone interact. energy: -0.001 local terms energy: -156.491456 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -53.188 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -594.247964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.247964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.604640 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.002 local terms energy: -157.722750 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -583.945750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.945750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.388793 (E_RNA) where: Base-Base interactions energy: -426.070 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.004 local terms energy: -158.314640 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -576.866296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.866296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.076235 (E_RNA) where: Base-Base interactions energy: -426.250 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.001 local terms energy: -150.825599 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -49.827 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: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -569.821398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.821398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.029413 (E_RNA) where: Base-Base interactions energy: -416.848 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.001 local terms energy: -153.180182 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -548.538931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.538931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.677389 (E_RNA) where: Base-Base interactions energy: -409.659 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.017 local terms energy: -139.001656 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -47.317 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: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -548.365744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.365744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.219368 (E_RNA) where: Base-Base interactions energy: -392.943 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.578 local terms energy: -157.219574 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -538.014760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.014760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.324573 (E_RNA) where: Base-Base interactions energy: -402.291 where: short stacking energy: -148.725 Base-Backbone interact. energy: -0.046 local terms energy: -135.987574 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -46.650 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: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -549.508080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.508080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.043280 (E_RNA) where: Base-Base interactions energy: -400.465 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.301 local terms energy: -149.276779 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -529.231148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.231148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.130053 (E_RNA) where: Base-Base interactions energy: -393.964 where: short stacking energy: -149.302 Base-Backbone interact. energy: -0.003 local terms energy: -136.207559 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.899 (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: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -601.643517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.643517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.811456 (E_RNA) where: Base-Base interactions energy: -435.965 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.000 local terms energy: -165.845891 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -50.557 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: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -586.247983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.247983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.595469 (E_RNA) where: Base-Base interactions energy: -425.845 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.149 local terms energy: -160.602125 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -48.959 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: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -580.560222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.560222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.818035 (E_RNA) where: Base-Base interactions energy: -419.070 where: short stacking energy: -162.354 Base-Backbone interact. energy: -0.001 local terms energy: -161.746849 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -588.349166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.349166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.481171 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.041 local terms energy: -167.224108 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -569.590648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.919032 (E_RNA) where: Base-Base interactions energy: -416.735 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.001 local terms energy: -153.183277 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -50.213 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: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -540.502033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.502033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.720667 (E_RNA) where: Base-Base interactions energy: -401.932 where: short stacking energy: -151.144 Base-Backbone interact. energy: 0.507 local terms energy: -139.296499 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -48.540 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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -546.481500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.481500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.746681 (E_RNA) where: Base-Base interactions energy: -403.976 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.043 local terms energy: -143.086737 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -546.774025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.774025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.617397 (E_RNA) where: Base-Base interactions energy: -404.089 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.001 local terms energy: -144.582912 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -544.625143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.625143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.845832 (E_RNA) where: Base-Base interactions energy: -405.388 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.047 local terms energy: -139.410863 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -48.350 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -536.912525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.912525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.461016 (E_RNA) where: Base-Base interactions energy: -392.294 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.012 local terms energy: -145.155022 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -47.485 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: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -596.797494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.797494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.057004 (E_RNA) where: Base-Base interactions energy: -432.026 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.001 local terms energy: -165.029620 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -588.426279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.707861 (E_RNA) where: Base-Base interactions energy: -429.779 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.001 local terms energy: -158.927847 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -568.412974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.412974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.863556 (E_RNA) where: Base-Base interactions energy: -410.986 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.053 local terms energy: -157.824535 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.297 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: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -582.386191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.386191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653084 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -164.866 Base-Backbone interact. energy: 0.090 local terms energy: -157.712126 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.501 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -578.864767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.864767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.149310 (E_RNA) where: Base-Base interactions energy: -417.792 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.002 local terms energy: -161.355321 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -557.791085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.791085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.084024 (E_RNA) where: Base-Base interactions energy: -410.501 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.011 local terms energy: -147.571739 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -46.188 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: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -539.297991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.297991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.960413 (E_RNA) where: Base-Base interactions energy: -384.372 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.015 local terms energy: -155.573709 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -545.107210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.107210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.039765 (E_RNA) where: Base-Base interactions energy: -393.735 where: short stacking energy: -150.313 Base-Backbone interact. energy: -0.000 local terms energy: -153.304349 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -542.185659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.185659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.343634 (E_RNA) where: Base-Base interactions energy: -395.526 where: short stacking energy: -145.845 Base-Backbone interact. energy: -0.004 local terms energy: -147.636926 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -533.125906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.125906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.419545 (E_RNA) where: Base-Base interactions energy: -389.358 where: short stacking energy: -149.019 Base-Backbone interact. energy: -0.021 local terms energy: -144.040850 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -46.646 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: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -602.506996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.506996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.679322 (E_RNA) where: Base-Base interactions energy: -432.648 where: short stacking energy: -166.622 Base-Backbone interact. energy: 0.233 local terms energy: -170.264225 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -51.553 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: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -586.487098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.487098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.709617 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.000 local terms energy: -153.901310 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.090 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: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -583.675477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.675477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730091 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.006 local terms energy: -162.760846 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -50.714 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: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -567.586177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.791462 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.157 local terms energy: -159.174274 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -575.909068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.909068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.016552 (E_RNA) where: Base-Base interactions energy: -418.869 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.000 local terms energy: -157.147157 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -559.768473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.768473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.016804 (E_RNA) where: Base-Base interactions energy: -407.573 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.006 local terms energy: -152.438158 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -47.493 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: 324 Temperature: 1.200000 Total energy: -559.801030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.801030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.034101 (E_RNA) where: Base-Base interactions energy: -410.827 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.005 local terms energy: -149.301535 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -556.046837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.046837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.366587 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.283 local terms energy: -147.507706 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -535.829518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.829518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.997364 (E_RNA) where: Base-Base interactions energy: -398.917 where: short stacking energy: -153.019 Base-Backbone interact. energy: -0.018 local terms energy: -137.062909 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -46.880 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: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -547.473458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.473458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.772841 (E_RNA) where: Base-Base interactions energy: -403.498 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.049 local terms energy: -145.776215 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.299 (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: 325 Temperature: 0.900000 Total energy: -597.909634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.909634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.086820 (E_RNA) where: Base-Base interactions energy: -435.931 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.000 local terms energy: -162.155456 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -51.702 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: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -593.989178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.989178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.038507 (E_RNA) where: Base-Base interactions energy: -429.696 where: short stacking energy: -167.849 Base-Backbone interact. energy: -0.003 local terms energy: -164.340060 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.690 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: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -586.607085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.607085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.827418 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.001 local terms energy: -162.430203 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -575.603373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.603373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.783853 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.156 local terms energy: -155.960636 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -561.728289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.728289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.106368 (E_RNA) where: Base-Base interactions energy: -414.805 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.003 local terms energy: -147.298866 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -559.550344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.550344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.845823 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.043 local terms energy: -152.406803 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.174 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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -546.408172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.408172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.495642 (E_RNA) where: Base-Base interactions energy: -405.737 where: short stacking energy: -146.422 Base-Backbone interact. energy: -0.002 local terms energy: -140.806526 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -549.348842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.348842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.549661 (E_RNA) where: Base-Base interactions energy: -408.182 where: short stacking energy: -158.432 Base-Backbone interact. energy: 0.308 local terms energy: -142.676217 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -48.179 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: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -534.184649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.184649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.405701 (E_RNA) where: Base-Base interactions energy: -398.358 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.002 local terms energy: -136.046338 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -46.205 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: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -523.364573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.364573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.272876 (E_RNA) where: Base-Base interactions energy: -374.376 where: short stacking energy: -148.432 Base-Backbone interact. energy: -0.285 local terms energy: -150.611374 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -46.395 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -598.528196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.528196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.953984 (E_RNA) where: Base-Base interactions energy: -429.699 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.000 local terms energy: -169.254777 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -586.366644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.366644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.683360 (E_RNA) where: Base-Base interactions energy: -423.777 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.003 local terms energy: -162.903901 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -49.697 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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -586.705191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.705191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.838520 (E_RNA) where: Base-Base interactions energy: -427.002 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.042 local terms energy: -159.794991 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -50.807 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: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -576.421873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.421873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.554116 (E_RNA) where: Base-Base interactions energy: -421.195 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.004 local terms energy: -155.355172 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -571.160518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.160518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.817700 (E_RNA) where: Base-Base interactions energy: -410.459 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.002 local terms energy: -161.357202 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -562.423150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.423150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098046 (E_RNA) where: Base-Base interactions energy: -412.112 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.004 local terms energy: -150.982091 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -554.289921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.289921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.542557 (E_RNA) where: Base-Base interactions energy: -405.628 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.002 local terms energy: -148.912835 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -546.687985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.687985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.757722 (E_RNA) where: Base-Base interactions energy: -408.347 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.030 local terms energy: -139.902325 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -529.959930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.959930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.502697 (E_RNA) where: Base-Base interactions energy: -405.083 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.651 local terms energy: -124.768518 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -46.667 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -535.951855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.951855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.147743 (E_RNA) where: Base-Base interactions energy: -382.392 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.001 local terms energy: -154.754963 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -598.047608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.047608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.235786 (E_RNA) where: Base-Base interactions energy: -431.784 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.001 local terms energy: -166.451642 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -51.894 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: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -594.344145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.344145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.447294 (E_RNA) where: Base-Base interactions energy: -427.079 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.001 local terms energy: -167.367702 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -583.672784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.672784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.029026 (E_RNA) where: Base-Base interactions energy: -424.141 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.001 local terms energy: -159.886432 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -559.810787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.810787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.955952 (E_RNA) where: Base-Base interactions energy: -402.315 where: short stacking energy: -150.619 Base-Backbone interact. energy: -0.001 local terms energy: -157.640182 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -573.046605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.046605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.444683 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.587 local terms energy: -160.339900 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -563.633791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.633791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.271874 (E_RNA) where: Base-Base interactions energy: -411.100 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.028 local terms energy: -153.143544 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -548.802614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.802614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.993551 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -146.981 Base-Backbone interact. energy: -0.003 local terms energy: -153.231692 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -533.926315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.926315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.706447 (E_RNA) where: Base-Base interactions energy: -399.726 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.269 local terms energy: -134.711496 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -48.481 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: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -542.447686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.447686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.955006 (E_RNA) where: Base-Base interactions energy: -393.898 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.002 local terms energy: -151.484698 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.429 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -534.884268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.884268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.163647 (E_RNA) where: Base-Base interactions energy: -391.806 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.001 local terms energy: -143.356971 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -601.050702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.050702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.116147 (E_RNA) where: Base-Base interactions energy: -436.948 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.004 local terms energy: -164.163804 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -51.862 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: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -586.131063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.131063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.354461 (E_RNA) where: Base-Base interactions energy: -425.491 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.002 local terms energy: -160.861766 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.691 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: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -582.722816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.722816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.071064 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.001 local terms energy: -154.739400 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -566.801596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.801596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.571532 (E_RNA) where: Base-Base interactions energy: -412.848 where: short stacking energy: -157.657 Base-Backbone interact. energy: 0.882 local terms energy: -155.605145 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -597.008666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.008666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.552498 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.789 local terms energy: -170.353082 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -577.602062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.602062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.877415 (E_RNA) where: Base-Base interactions energy: -410.786 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.280 local terms energy: -166.812102 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -553.096903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.096903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.568906 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.028 local terms energy: -146.911094 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -552.834640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.834640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.141032 (E_RNA) where: Base-Base interactions energy: -393.494 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.001 local terms energy: -159.645888 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -48.774 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: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -541.059012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.059012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.414701 (E_RNA) where: Base-Base interactions energy: -395.543 where: short stacking energy: -145.697 Base-Backbone interact. energy: -0.002 local terms energy: -145.869780 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -47.029 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: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -530.112492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.112492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.534252 (E_RNA) where: Base-Base interactions energy: -386.955 where: short stacking energy: -153.975 Base-Backbone interact. energy: -0.042 local terms energy: -143.538080 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -597.136636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.136636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.457191 (E_RNA) where: Base-Base interactions energy: -432.654 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.362 local terms energy: -164.441698 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -586.513697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.513697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.584686 (E_RNA) where: Base-Base interactions energy: -427.787 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.011 local terms energy: -158.787014 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -51.520 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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -585.544265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.544265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.794041 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.043 local terms energy: -163.663915 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -581.374413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.374413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.785336 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.001 local terms energy: -162.840603 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -51.728 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: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -571.028579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.028579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.328815 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.001 local terms energy: -154.181480 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -558.324181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.324181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.831117 (E_RNA) where: Base-Base interactions energy: -409.060 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.042 local terms energy: -150.483389 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -555.994620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.994620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.262617 (E_RNA) where: Base-Base interactions energy: -409.764 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.003 local terms energy: -146.494847 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -526.172427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.172427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.529467 (E_RNA) where: Base-Base interactions energy: -386.587 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.020 local terms energy: -139.923422 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.028 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: 329 Temperature: 1.300000 Total energy: -526.452159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.452159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.581598 (E_RNA) where: Base-Base interactions energy: -393.860 where: short stacking energy: -149.297 Base-Backbone interact. energy: -0.003 local terms energy: -132.718751 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -46.703 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: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -531.847930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.847930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.157769 (E_RNA) where: Base-Base interactions energy: -388.797 where: short stacking energy: -149.346 Base-Backbone interact. energy: -0.001 local terms energy: -144.284486 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -587.194924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.194924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420805 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.001 local terms energy: -159.054719 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -50.507 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: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -598.775952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.775952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.790925 (E_RNA) where: Base-Base interactions energy: -424.251 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.003 local terms energy: -174.537226 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -593.084199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.084199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.151967 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.001 local terms energy: -166.286313 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -50.549 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: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -579.903956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.903956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250348 (E_RNA) where: Base-Base interactions energy: -420.569 where: short stacking energy: -157.867 Base-Backbone interact. energy: -0.001 local terms energy: -159.680090 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -50.410 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: 330 Temperature: 1.100000 Total energy: -569.517586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.517586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.820337 (E_RNA) where: Base-Base interactions energy: -411.691 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.014 local terms energy: -158.114957 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -557.737682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.737682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.177198 (E_RNA) where: Base-Base interactions energy: -405.345 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.292 local terms energy: -152.539833 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -47.508 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: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -532.392740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.392740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.646423 (E_RNA) where: Base-Base interactions energy: -387.563 where: short stacking energy: -152.030 Base-Backbone interact. energy: -0.621 local terms energy: -144.462797 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -547.543810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.543810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.124750 (E_RNA) where: Base-Base interactions energy: -405.409 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.005 local terms energy: -142.710542 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -542.011466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.011466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.210663 (E_RNA) where: Base-Base interactions energy: -408.751 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.013 local terms energy: -133.447426 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -48.416 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: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -545.791493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.791493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.064948 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.008 local terms energy: -144.044191 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -51.077 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: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -584.339755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.339755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.563757 (E_RNA) where: Base-Base interactions energy: -420.980 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.006 local terms energy: -163.577618 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -49.588 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: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -594.357058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.357058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.752927 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.212 local terms energy: -161.617072 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -589.447990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.447990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.752012 (E_RNA) where: Base-Base interactions energy: -427.759 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.002 local terms energy: -161.991706 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -577.319884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.319884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.426322 (E_RNA) where: Base-Base interactions energy: -422.057 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.041 local terms energy: -155.328561 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -567.278752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.278752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.678630 (E_RNA) where: Base-Base interactions energy: -415.072 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.121 local terms energy: -152.485764 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -561.579342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.579342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.959522 (E_RNA) where: Base-Base interactions energy: -417.332 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.002 local terms energy: -144.625482 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -538.167895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.167895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.476356 (E_RNA) where: Base-Base interactions energy: -410.548 where: short stacking energy: -155.046 Base-Backbone interact. energy: -0.003 local terms energy: -127.926290 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -46.754 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: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -563.964287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.964287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.272676 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.003 local terms energy: -140.205488 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -50.471 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: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -540.732510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.732510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.516367 (E_RNA) where: Base-Base interactions energy: -399.270 where: short stacking energy: -150.658 Base-Backbone interact. energy: -0.001 local terms energy: -142.244921 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -521.865214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.865214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.102057 (E_RNA) where: Base-Base interactions energy: -398.740 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.003 local terms energy: -127.021714 where: bonds (distance) C4'-P energy: -9.570 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.662 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -596.966485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.966485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.007683 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.001 local terms energy: -165.541817 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -575.432139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.432139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.863277 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.001 local terms energy: -149.519211 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.396 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: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -596.050520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.050520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.253963 (E_RNA) where: Base-Base interactions energy: -431.932 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.003 local terms energy: -164.319151 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -582.685739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.685739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.878744 (E_RNA) where: Base-Base interactions energy: -425.208 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.001 local terms energy: -158.371959 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -574.158141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.556064 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.006 local terms energy: -149.435323 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -565.222941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.222941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.342722 (E_RNA) where: Base-Base interactions energy: -414.640 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.491 local terms energy: -150.211403 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -48.148 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: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -563.111242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.111242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.489838 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.002 local terms energy: -150.372433 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -537.496341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.496341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.648386 (E_RNA) where: Base-Base interactions energy: -405.232 where: short stacking energy: -150.119 Base-Backbone interact. energy: -0.003 local terms energy: -132.413204 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -48.569 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: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -528.643204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.643204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.358672 (E_RNA) where: Base-Base interactions energy: -389.419 where: short stacking energy: -148.543 Base-Backbone interact. energy: -0.070 local terms energy: -141.148124 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -528.605236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.605236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.525530 (E_RNA) where: Base-Base interactions energy: -383.948 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.124 local terms energy: -145.453618 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -603.399097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.399097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.634215 (E_RNA) where: Base-Base interactions energy: -431.875 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.001 local terms energy: -171.757667 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -51.092 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: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -591.957134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.957134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304366 (E_RNA) where: Base-Base interactions energy: -431.548 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.001 local terms energy: -160.755322 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -51.271 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: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -581.542345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.542345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.650024 (E_RNA) where: Base-Base interactions energy: -424.664 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.001 local terms energy: -156.985407 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -49.302 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: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -579.182320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.182320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.338391 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.002 local terms energy: -151.836311 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -567.893608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.893608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.003699 (E_RNA) where: Base-Base interactions energy: -409.987 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.001 local terms energy: -158.015576 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -559.984024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.984024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.567608 (E_RNA) where: Base-Base interactions energy: -408.875 where: short stacking energy: -157.149 Base-Backbone interact. energy: 1.201 local terms energy: -152.892840 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -556.491218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.491218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.748608 (E_RNA) where: Base-Base interactions energy: -406.271 where: short stacking energy: -154.820 Base-Backbone interact. energy: -0.001 local terms energy: -150.593457 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -548.854577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.854577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.202172 (E_RNA) where: Base-Base interactions energy: -401.201 where: short stacking energy: -149.535 Base-Backbone interact. energy: -0.004 local terms energy: -148.363002 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -534.429911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.429911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.091267 (E_RNA) where: Base-Base interactions energy: -391.040 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.001 local terms energy: -144.578616 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -537.696188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.696188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.488211 (E_RNA) where: Base-Base interactions energy: -383.539 where: short stacking energy: -140.373 Base-Backbone interact. energy: -0.001 local terms energy: -154.947597 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -48.725 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: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -607.019482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.019482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.172189 (E_RNA) where: Base-Base interactions energy: -437.435 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.002 local terms energy: -169.734845 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -51.300 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: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -597.908442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.908442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.997800 (E_RNA) where: Base-Base interactions energy: -431.204 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.004 local terms energy: -166.789903 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -584.504976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.504976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.999352 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.122 local terms energy: -161.408761 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -571.415378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.415378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.641640 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.560 local terms energy: -151.894321 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -561.240202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.240202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.044110 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.003 local terms energy: -149.989724 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -563.427754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.427754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.732321 (E_RNA) where: Base-Base interactions energy: -417.302 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.002 local terms energy: -146.428904 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -549.127153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.127153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.433730 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.212 local terms energy: -132.689679 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -558.724698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.724698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.854531 (E_RNA) where: Base-Base interactions energy: -406.328 where: short stacking energy: -155.611 Base-Backbone interact. energy: -0.280 local terms energy: -152.246977 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -47.955 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: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -538.804360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.804360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.524934 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.001 local terms energy: -138.177075 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -541.705756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.705756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.840644 (E_RNA) where: Base-Base interactions energy: -399.245 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.122 local terms energy: -144.307749 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -600.247463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.247463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.586524 (E_RNA) where: Base-Base interactions energy: -434.082 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.123 local terms energy: -166.382278 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -52.056 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: 335 Temperature: 0.950000 Total energy: -591.012536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.012536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.339310 (E_RNA) where: Base-Base interactions energy: -418.576 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.519 local terms energy: -172.244742 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -49.975 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: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -580.705267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.705267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.238952 (E_RNA) where: Base-Base interactions energy: -426.164 where: short stacking energy: -161.671 Base-Backbone interact. energy: -0.043 local terms energy: -155.031610 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -49.411 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: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -565.959659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.959659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.899790 (E_RNA) where: Base-Base interactions energy: -408.294 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.001 local terms energy: -158.605167 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -567.820989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.820989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.287979 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.002 local terms energy: -157.758974 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -564.327800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.327800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.701868 (E_RNA) where: Base-Base interactions energy: -408.188 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.014 local terms energy: -156.499142 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -45.739 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: 335 Temperature: 1.200000 Total energy: -544.059779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.059779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.698924 (E_RNA) where: Base-Base interactions energy: -398.103 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.602 local terms energy: -150.533782 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -545.502796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.502796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.738958 (E_RNA) where: Base-Base interactions energy: -402.892 where: short stacking energy: -150.739 Base-Backbone interact. energy: 1.030 local terms energy: -143.877290 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -533.959061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.959061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.002845 (E_RNA) where: Base-Base interactions energy: -384.347 where: short stacking energy: -147.932 Base-Backbone interact. energy: -0.004 local terms energy: -150.651474 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -550.613942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.613942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.077999 (E_RNA) where: Base-Base interactions energy: -405.415 where: short stacking energy: -151.768 Base-Backbone interact. energy: -0.002 local terms energy: -145.660986 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -46.377 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: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -592.956380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.956380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.243211 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.002 local terms energy: -159.980731 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -593.290871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.290871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.379302 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.001 local terms energy: -161.319874 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -576.577532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.577532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.976524 (E_RNA) where: Base-Base interactions energy: -417.689 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.092 local terms energy: -159.195517 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -47.734 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: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -576.513892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.513892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.934424 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.008 local terms energy: -161.469436 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -49.003 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: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -568.487259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.487259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.919688 (E_RNA) where: Base-Base interactions energy: -417.634 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.002 local terms energy: -151.283728 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -567.294959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.294959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.436120 (E_RNA) where: Base-Base interactions energy: -416.359 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.001 local terms energy: -151.075985 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.790 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: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -567.800134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.800134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.258675 (E_RNA) where: Base-Base interactions energy: -409.693 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.002 local terms energy: -158.564213 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -547.798859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.798859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.570854 (E_RNA) where: Base-Base interactions energy: -390.211 where: short stacking energy: -148.683 Base-Backbone interact. energy: -0.006 local terms energy: -158.354937 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -537.500577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.500577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.666744 (E_RNA) where: Base-Base interactions energy: -401.922 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.125 local terms energy: -135.620552 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -48.745 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: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -534.556517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.556517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.050749 (E_RNA) where: Base-Base interactions energy: -397.966 where: short stacking energy: -147.033 Base-Backbone interact. energy: -0.017 local terms energy: -137.067259 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -48.822 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: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -591.812689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.812689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.101149 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.001 local terms energy: -163.215516 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -576.882923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638465 (E_RNA) where: Base-Base interactions energy: -411.896 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.022 local terms energy: -165.720276 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -594.258524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.258524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.972231 (E_RNA) where: Base-Base interactions energy: -424.855 where: short stacking energy: -165.340 Base-Backbone interact. energy: -0.001 local terms energy: -170.117087 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -557.890535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.890535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.216886 (E_RNA) where: Base-Base interactions energy: -411.673 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.002 local terms energy: -147.303480 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -563.339951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.339951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.644831 (E_RNA) where: Base-Base interactions energy: -415.056 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.003 local terms energy: -148.585841 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -564.619931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.619931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.786769 (E_RNA) where: Base-Base interactions energy: -411.621 where: short stacking energy: -155.719 Base-Backbone interact. energy: -0.130 local terms energy: -153.036165 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -47.838 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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -565.189949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.189949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.734525 (E_RNA) where: Base-Base interactions energy: -415.004 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.001 local terms energy: -150.806791 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -543.069097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.069097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.385246 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.002 local terms energy: -138.072214 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -523.893906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.893906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.173939 (E_RNA) where: Base-Base interactions energy: -394.546 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.016 local terms energy: -129.612319 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -48.618 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: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -523.905575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.905575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.562480 (E_RNA) where: Base-Base interactions energy: -400.774 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.021 local terms energy: -123.767259 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -590.976454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.976454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.161892 (E_RNA) where: Base-Base interactions energy: -423.736 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.006 local terms energy: -167.420063 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -47.399 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: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -579.137765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223486 (E_RNA) where: Base-Base interactions energy: -425.355 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.240 local terms energy: -155.660681 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -593.205342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.205342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.536621 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.001 local terms energy: -168.151688 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -51.706 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: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -573.762269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.762269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.880825 (E_RNA) where: Base-Base interactions energy: -421.379 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.157 local terms energy: -152.345641 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -567.779965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.779965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.225319 (E_RNA) where: Base-Base interactions energy: -422.080 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.590 local terms energy: -145.555628 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -553.934672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.934672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.080948 (E_RNA) where: Base-Base interactions energy: -407.783 where: short stacking energy: -156.486 Base-Backbone interact. energy: -0.008 local terms energy: -146.289657 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -50.429 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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -554.364986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.364986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.598187 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.004 local terms energy: -134.088068 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -553.927357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.927357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.522239 (E_RNA) where: Base-Base interactions energy: -407.610 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.000 local terms energy: -146.912014 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -46.811 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: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -531.437409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.437409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.025034 (E_RNA) where: Base-Base interactions energy: -400.358 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.004 local terms energy: -131.662800 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -46.426 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: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -509.490646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.490646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.029757 (E_RNA) where: Base-Base interactions energy: -372.532 where: short stacking energy: -135.045 Base-Backbone interact. energy: -0.031 local terms energy: -138.540219 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -585.266964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.266964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.474616 (E_RNA) where: Base-Base interactions energy: -412.884 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.001 local terms energy: -172.589325 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -606.512125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.512125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.770844 (E_RNA) where: Base-Base interactions energy: -442.694 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.043 local terms energy: -164.034186 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -51.128 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: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -580.173537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.173537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.437714 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -165.829 Base-Backbone interact. energy: 0.282 local terms energy: -159.137147 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -572.238612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.238612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.429627 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.003 local terms energy: -157.467757 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -550.132910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.132910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.295818 (E_RNA) where: Base-Base interactions energy: -411.036 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.008 local terms energy: -140.095312 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -570.214237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.214237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.471248 (E_RNA) where: Base-Base interactions energy: -415.643 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.176 local terms energy: -154.652197 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -47.361 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -559.203195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.203195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.775516 (E_RNA) where: Base-Base interactions energy: -410.798 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.001 local terms energy: -148.976872 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -49.201 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: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -551.187409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.187409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.531570 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.043 local terms energy: -150.734129 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -542.195518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.195518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.465278 (E_RNA) where: Base-Base interactions energy: -398.219 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.044 local terms energy: -144.201749 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -48.565 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: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -513.605064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.605064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.388982 (E_RNA) where: Base-Base interactions energy: -381.386 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.041 local terms energy: -133.962285 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -599.395795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.395795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.746263 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -165.591 Base-Backbone interact. energy: 0.047 local terms energy: -167.607025 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.795 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: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -600.862050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.862050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.999236 (E_RNA) where: Base-Base interactions energy: -439.007 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.010 local terms energy: -161.982200 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -589.079544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.079544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.245204 (E_RNA) where: Base-Base interactions energy: -426.554 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.001 local terms energy: -162.690989 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.950 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: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -575.387967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.387967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.583275 (E_RNA) where: Base-Base interactions energy: -416.486 where: short stacking energy: -159.345 Base-Backbone interact. energy: -0.007 local terms energy: -160.860014 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -555.360925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.360925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.846347 (E_RNA) where: Base-Base interactions energy: -412.519 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.008 local terms energy: -143.319080 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -560.844095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.844095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.178767 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.123 local terms energy: -140.723263 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -48.934 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: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -569.821683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.821683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.311416 (E_RNA) where: Base-Base interactions energy: -409.298 where: short stacking energy: -163.404 Base-Backbone interact. energy: -0.164 local terms energy: -160.848904 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -556.864465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.864465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.152722 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.004 local terms energy: -145.382700 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -46.965 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: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -520.952564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.952564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.901109 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -148.249 Base-Backbone interact. energy: 1.350 local terms energy: -139.336404 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -525.303635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.303635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.100992 (E_RNA) where: Base-Base interactions energy: -397.358 where: short stacking energy: -152.885 Base-Backbone interact. energy: 0.478 local terms energy: -129.221075 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -45.219 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: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -604.733811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.733811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.112992 (E_RNA) where: Base-Base interactions energy: -441.638 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.001 local terms energy: -163.474577 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -586.723729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.723729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.144562 (E_RNA) where: Base-Base interactions energy: -425.580 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.001 local terms energy: -161.563709 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -48.257 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: 341 Temperature: 1.000000 Total energy: -581.589106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.589106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.993089 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -162.948 Base-Backbone interact. energy: -0.001 local terms energy: -157.583833 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -576.573027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.573027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.633980 (E_RNA) where: Base-Base interactions energy: -426.053 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.009 local terms energy: -150.572326 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -565.378937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.378937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.815500 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.007 local terms energy: -159.216127 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -564.795604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.795604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.339251 (E_RNA) where: Base-Base interactions energy: -416.028 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.001 local terms energy: -149.310350 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -557.811271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.811271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.948092 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -148.453 Base-Backbone interact. energy: -0.156 local terms energy: -152.249139 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -47.952 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: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -558.473062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.473062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.486334 (E_RNA) where: Base-Base interactions energy: -419.036 where: short stacking energy: -158.069 Base-Backbone interact. energy: 1.064 local terms energy: -140.514574 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.013 (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: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -550.426442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.426442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.822270 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.000 local terms energy: -154.740969 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -522.904897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.904897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.693416 (E_RNA) where: Base-Base interactions energy: -392.466 where: short stacking energy: -146.247 Base-Backbone interact. energy: -0.005 local terms energy: -131.223377 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -43.414 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: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -613.058516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.058516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.288911 (E_RNA) where: Base-Base interactions energy: -435.501 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.575 local terms energy: -177.213322 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -53.110 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: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -585.021075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.021075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.337546 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -162.026 Base-Backbone interact. energy: 1.541 local terms energy: -157.289292 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -585.834207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.834207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.066485 (E_RNA) where: Base-Base interactions energy: -424.100 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.280 local terms energy: -161.687108 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -50.468 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: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -579.460508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.460508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.679072 (E_RNA) where: Base-Base interactions energy: -420.646 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.000 local terms energy: -159.032841 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -50.182 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: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -576.263300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.263300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.348240 (E_RNA) where: Base-Base interactions energy: -416.152 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.001 local terms energy: -160.195191 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -567.222639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.222639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.415199 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.004 local terms energy: -149.669146 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.193 (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: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -541.745063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.745063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.015853 (E_RNA) where: Base-Base interactions energy: -406.516 where: short stacking energy: -152.047 Base-Backbone interact. energy: -0.003 local terms energy: -135.497060 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -48.610 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: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -545.138651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.138651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.710825 (E_RNA) where: Base-Base interactions energy: -400.711 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.006 local terms energy: -144.993802 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -47.487 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: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -520.884247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.884247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.925391 (E_RNA) where: Base-Base interactions energy: -387.744 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.017 local terms energy: -136.164339 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -526.372939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.372939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.955632 (E_RNA) where: Base-Base interactions energy: -392.643 where: short stacking energy: -147.753 Base-Backbone interact. energy: -0.025 local terms energy: -134.287412 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -43.008 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: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -596.044306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.044306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.232448 (E_RNA) where: Base-Base interactions energy: -427.749 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.000 local terms energy: -168.482839 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -50.977 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: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -597.009416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.009416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.502501 (E_RNA) where: Base-Base interactions energy: -431.492 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.042 local terms energy: -165.968880 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.311 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: 343 Temperature: 1.000000 Total energy: -587.533899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.533899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.779281 (E_RNA) where: Base-Base interactions energy: -427.473 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.017 local terms energy: -160.289132 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -572.658347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.658347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.774710 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -152.420 Base-Backbone interact. energy: 0.004 local terms energy: -158.915041 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -573.088672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.088672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.408311 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.012 local terms energy: -146.821420 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -48.249 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: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -567.658895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.658895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.733105 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.022 local terms energy: -148.348474 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -47.948 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -560.314471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.314471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737216 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -154.691 Base-Backbone interact. energy: 1.222 local terms energy: -148.605453 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -544.515765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.515765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.866293 (E_RNA) where: Base-Base interactions energy: -401.707 where: short stacking energy: -144.158 Base-Backbone interact. energy: -0.002 local terms energy: -144.460767 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -547.668776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.668776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.068154 (E_RNA) where: Base-Base interactions energy: -401.492 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.006 local terms energy: -146.570895 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -47.598 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: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -544.257056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.257056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.877465 (E_RNA) where: Base-Base interactions energy: -397.497 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.003 local terms energy: -147.377852 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -47.173 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: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -599.325708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.325708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.545173 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.003 local terms energy: -164.595432 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -50.039 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: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -599.253994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.253994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.567972 (E_RNA) where: Base-Base interactions energy: -432.009 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.003 local terms energy: -167.556691 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -577.047496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.047496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.401111 (E_RNA) where: Base-Base interactions energy: -426.795 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.043 local terms energy: -150.563277 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -576.958755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.958755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.062906 (E_RNA) where: Base-Base interactions energy: -419.493 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.041 local terms energy: -157.528480 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -47.895 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: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -569.702628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.702628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.954092 (E_RNA) where: Base-Base interactions energy: -414.862 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.001 local terms energy: -155.090496 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -52.393 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: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -569.153122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.153122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.335706 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.012 local terms energy: -147.234646 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -554.749015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.749015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.565887 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -155.724 Base-Backbone interact. energy: 0.152 local terms energy: -148.150550 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -537.404891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.404891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.024822 (E_RNA) where: Base-Base interactions energy: -395.156 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.009 local terms energy: -143.168063 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -546.721354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.721354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.132867 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -145.023 Base-Backbone interact. energy: -0.004 local terms energy: -153.606225 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -47.824 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: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -509.601908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.601908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.060858 (E_RNA) where: Base-Base interactions energy: -369.556 where: short stacking energy: -136.101 Base-Backbone interact. energy: 0.025 local terms energy: -140.530587 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -45.000 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: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -587.535445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.535445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.007285 (E_RNA) where: Base-Base interactions energy: -426.980 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.001 local terms energy: -161.025722 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.690 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -594.657844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.657844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.839384 (E_RNA) where: Base-Base interactions energy: -426.081 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.001 local terms energy: -168.757545 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -52.730 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: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -577.202793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.202793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.373887 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.001 local terms energy: -157.127154 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -580.927569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.109010 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.002 local terms energy: -156.337354 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -50.110 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: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -572.703631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.703631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.989713 (E_RNA) where: Base-Base interactions energy: -420.773 where: short stacking energy: -161.520 Base-Backbone interact. energy: 1.172 local terms energy: -153.388590 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -47.746 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: 345 Temperature: 1.150000 Total energy: -577.719238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.719238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.986854 (E_RNA) where: Base-Base interactions energy: -420.967 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.001 local terms energy: -157.018206 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -50.481 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -562.549792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.830314 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.002 local terms energy: -155.443973 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -552.394681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.394681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.088926 (E_RNA) where: Base-Base interactions energy: -405.699 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.004 local terms energy: -147.385962 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -47.370 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: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -530.166803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.166803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.535896 (E_RNA) where: Base-Base interactions energy: -389.964 where: short stacking energy: -144.897 Base-Backbone interact. energy: -0.003 local terms energy: -140.568493 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -523.616484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.616484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.338147 (E_RNA) where: Base-Base interactions energy: -386.041 where: short stacking energy: -148.538 Base-Backbone interact. energy: -0.006 local terms energy: -138.291416 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -47.532 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: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -598.345115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.345115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.668646 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -169.817 Base-Backbone interact. energy: -0.002 local terms energy: -163.024193 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -588.593788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.593788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.865103 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.002 local terms energy: -161.376846 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -49.334 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: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -579.487194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.487194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.717060 (E_RNA) where: Base-Base interactions energy: -430.209 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.218 local terms energy: -149.290355 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -574.765085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.765085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.035116 (E_RNA) where: Base-Base interactions energy: -425.507 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.042 local terms energy: -149.486053 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -574.545138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.545138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.765630 (E_RNA) where: Base-Base interactions energy: -427.432 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.123 local terms energy: -147.210381 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -49.012 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: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -577.031143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.031143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.434519 (E_RNA) where: Base-Base interactions energy: -421.624 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.006 local terms energy: -155.804024 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -549.612562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.612562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.078086 (E_RNA) where: Base-Base interactions energy: -410.212 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.004 local terms energy: -139.862431 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -49.851 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: 346 Temperature: 1.250000 Total energy: -555.108797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.108797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.483119 (E_RNA) where: Base-Base interactions energy: -411.550 where: short stacking energy: -156.202 Base-Backbone interact. energy: -0.018 local terms energy: -144.288324 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -529.586617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.586617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.249634 (E_RNA) where: Base-Base interactions energy: -389.951 where: short stacking energy: -149.545 Base-Backbone interact. energy: -0.001 local terms energy: -140.297066 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -527.390845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.390845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.402196 (E_RNA) where: Base-Base interactions energy: -395.570 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.008 local terms energy: -132.824827 where: bonds (distance) C4'-P energy: -10.644 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -596.589221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.589221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.729860 (E_RNA) where: Base-Base interactions energy: -431.858 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.006 local terms energy: -164.865520 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -50.323 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: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -593.467230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.467230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.773970 (E_RNA) where: Base-Base interactions energy: -432.418 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.001 local terms energy: -161.355075 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.105 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: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -587.215855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.215855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.445174 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.000 local terms energy: -160.100685 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -585.993080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.993080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.646097 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.001 local terms energy: -164.019209 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -567.356643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.356643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.603679 (E_RNA) where: Base-Base interactions energy: -417.756 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.006 local terms energy: -149.841872 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -47.472 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: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -558.186926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.186926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.247188 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -147.252 Base-Backbone interact. energy: -0.002 local terms energy: -148.727693 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -557.638459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.638459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.854693 (E_RNA) where: Base-Base interactions energy: -403.234 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.002 local terms energy: -154.618897 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -50.277 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: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -555.164808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.164808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.608037 (E_RNA) where: Base-Base interactions energy: -411.719 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.009 local terms energy: -143.880209 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -532.455111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.455111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.001200 (E_RNA) where: Base-Base interactions energy: -398.918 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.005 local terms energy: -134.078895 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -48.688 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: 347 Temperature: 1.350000 Total energy: -540.221556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.221556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.927038 (E_RNA) where: Base-Base interactions energy: -393.923 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.077 local terms energy: -146.927184 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -597.539671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.539671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.731100 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.001 local terms energy: -163.020741 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -591.400816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.400816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.574811 (E_RNA) where: Base-Base interactions energy: -426.443 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.607 local terms energy: -164.524153 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -52.532 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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -587.140720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.140720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.269801 (E_RNA) where: Base-Base interactions energy: -423.297 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.000 local terms energy: -163.972324 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -52.274 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: 1 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -584.409849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.409849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.644486 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.002 local terms energy: -154.762811 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -563.138570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.138570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.283709 (E_RNA) where: Base-Base interactions energy: -408.052 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.587 local terms energy: -154.645257 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -557.255761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.255761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.073153 (E_RNA) where: Base-Base interactions energy: -400.334 where: short stacking energy: -155.047 Base-Backbone interact. energy: 1.035 local terms energy: -158.774092 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -555.120027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.120027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.277457 (E_RNA) where: Base-Base interactions energy: -414.884 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.001 local terms energy: -140.392578 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -48.384 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: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -538.638972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.638972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.259757 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -147.946 Base-Backbone interact. energy: -0.001 local terms energy: -140.392565 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -47.641 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -536.023356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.023356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.343235 (E_RNA) where: Base-Base interactions energy: -395.556 where: short stacking energy: -148.866 Base-Backbone interact. energy: -0.001 local terms energy: -140.786051 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -47.538 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: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -516.939209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.939209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.380199 (E_RNA) where: Base-Base interactions energy: -374.445 where: short stacking energy: -132.059 Base-Backbone interact. energy: -0.005 local terms energy: -142.930035 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -43.600 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: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -590.442771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.442771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.581322 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.002 local terms energy: -169.373017 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -51.708 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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -592.692246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.692246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.877393 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.008 local terms energy: -164.216065 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -588.664273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.664273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.718297 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.004 local terms energy: -160.798670 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -49.219 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: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -579.470922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.470922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.543271 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.001 local terms energy: -157.497243 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -49.407 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: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -566.301739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.301739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.480233 (E_RNA) where: Base-Base interactions energy: -409.904 where: short stacking energy: -155.664 Base-Backbone interact. energy: -0.001 local terms energy: -156.574710 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -560.956144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.956144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.405920 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.022 local terms energy: -152.354148 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -557.383213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.383213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.605577 (E_RNA) where: Base-Base interactions energy: -418.489 where: short stacking energy: -159.190 Base-Backbone interact. energy: -0.002 local terms energy: -139.115025 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -48.417 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: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -553.262736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.262736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.624696 (E_RNA) where: Base-Base interactions energy: -404.914 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.000 local terms energy: -150.544880 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -540.521659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.521659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.846249 (E_RNA) where: Base-Base interactions energy: -410.692 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.003 local terms energy: -130.151627 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -520.680566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.680566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.588495 (E_RNA) where: Base-Base interactions energy: -384.520 where: short stacking energy: -141.778 Base-Backbone interact. energy: -0.046 local terms energy: -137.022640 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -600.932707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.932707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.026921 (E_RNA) where: Base-Base interactions energy: -433.547 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.290 local terms energy: -167.190020 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -593.632244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.632244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.024607 (E_RNA) where: Base-Base interactions energy: -429.994 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.174 local terms energy: -163.856739 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.884 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: 350 Temperature: 1.000000 Total energy: -595.759835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.803865 (E_RNA) where: Base-Base interactions energy: -428.301 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.001 local terms energy: -167.501905 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -52.088 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: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -576.587459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.587459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796178 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.015 local terms energy: -152.365055 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -575.493368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.493368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.813833 (E_RNA) where: Base-Base interactions energy: -425.773 where: short stacking energy: -160.737 Base-Backbone interact. energy: 0.128 local terms energy: -150.168713 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -48.059 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: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -552.086083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.086083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.316883 (E_RNA) where: Base-Base interactions energy: -403.584 where: short stacking energy: -150.718 Base-Backbone interact. energy: -0.001 local terms energy: -148.933599 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -558.769198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.769198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.121204 (E_RNA) where: Base-Base interactions energy: -400.800 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.041 local terms energy: -158.280007 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -534.769166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.769166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.106159 (E_RNA) where: Base-Base interactions energy: -394.919 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.038 local terms energy: -140.629927 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -542.944785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.944785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.055650 (E_RNA) where: Base-Base interactions energy: -403.195 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.580 local terms energy: -140.280481 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -49.551 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: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -533.295883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.295883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.568524 (E_RNA) where: Base-Base interactions energy: -400.220 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.002 local terms energy: -133.346686 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -47.517 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -599.418425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.418425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.579246 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.122 local terms energy: -171.367303 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -586.192008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.192008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.482555 (E_RNA) where: Base-Base interactions energy: -427.508 where: short stacking energy: -160.390 Base-Backbone interact. energy: -0.000 local terms energy: -158.973828 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -50.428 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: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -583.679139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.679139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.006597 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.001 local terms energy: -164.658257 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -577.736352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.736352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.814083 (E_RNA) where: Base-Base interactions energy: -426.690 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.001 local terms energy: -151.123654 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -47.785 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: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -562.341494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.341494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.606945 (E_RNA) where: Base-Base interactions energy: -414.573 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.281 local terms energy: -147.753648 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -560.945135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.945135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.612821 (E_RNA) where: Base-Base interactions energy: -406.198 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.004 local terms energy: -155.410731 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -551.630979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.630979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.867881 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.215 local terms energy: -142.682958 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -552.232260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.232260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.580462 (E_RNA) where: Base-Base interactions energy: -408.649 where: short stacking energy: -148.309 Base-Backbone interact. energy: 1.410 local terms energy: -145.341724 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -521.274272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.274272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.954479 (E_RNA) where: Base-Base interactions energy: -379.301 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.024 local terms energy: -143.414181 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -533.978382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.978382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.619405 (E_RNA) where: Base-Base interactions energy: -394.392 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.086 local terms energy: -140.141762 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -595.319371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.319371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.797236 (E_RNA) where: Base-Base interactions energy: -441.529 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.002 local terms energy: -154.266637 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -594.316472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.316472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.639570 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.001 local terms energy: -159.782692 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -582.238164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.238164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.594220 (E_RNA) where: Base-Base interactions energy: -423.209 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.000 local terms energy: -159.384842 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -575.273957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.273957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.444278 (E_RNA) where: Base-Base interactions energy: -413.513 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.239 local terms energy: -161.692264 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.824 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: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -568.177333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.177333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.335116 (E_RNA) where: Base-Base interactions energy: -408.410 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.001 local terms energy: -160.416786 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -572.777940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.777940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.908619 (E_RNA) where: Base-Base interactions energy: -424.371 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.002 local terms energy: -148.534944 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.222 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: 352 Temperature: 1.200000 Total energy: -562.545291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.545291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.726231 (E_RNA) where: Base-Base interactions energy: -411.416 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.003 local terms energy: -151.307021 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -546.808084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.808084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.412115 (E_RNA) where: Base-Base interactions energy: -401.455 where: short stacking energy: -150.742 Base-Backbone interact. energy: -0.001 local terms energy: -148.515869 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -536.986772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.986772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.162505 (E_RNA) where: Base-Base interactions energy: -396.721 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.001 local terms energy: -140.441272 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -48.463 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: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -528.378807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.378807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.874733 (E_RNA) where: Base-Base interactions energy: -397.564 where: short stacking energy: -147.628 Base-Backbone interact. energy: -0.003 local terms energy: -131.307738 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -48.121 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: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -586.517358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.517358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.796196 (E_RNA) where: Base-Base interactions energy: -419.086 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.127 local terms energy: -167.584074 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -597.934144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.934144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.267905 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.000 local terms energy: -163.834518 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -591.837431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.837431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.075724 (E_RNA) where: Base-Base interactions energy: -428.775 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.004 local terms energy: -163.296926 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -581.186588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.186588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.236331 (E_RNA) where: Base-Base interactions energy: -428.865 where: short stacking energy: -168.013 Base-Backbone interact. energy: -0.007 local terms energy: -154.327295 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -570.852206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.852206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.458321 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.001 local terms energy: -157.578482 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -51.841 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: 353 Temperature: 1.150000 Total energy: -564.189510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.189510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.517695 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -156.502 Base-Backbone interact. energy: 0.037 local terms energy: -145.395874 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -51.392 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: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -565.254699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.254699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.304482 (E_RNA) where: Base-Base interactions energy: -419.773 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.001 local terms energy: -145.530311 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -46.811 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: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -547.892434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.320023 (E_RNA) where: Base-Base interactions energy: -408.687 where: short stacking energy: -150.856 Base-Backbone interact. energy: -0.004 local terms energy: -139.628836 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -533.308075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.308075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.532410 (E_RNA) where: Base-Base interactions energy: -400.287 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.045 local terms energy: -133.200526 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -42.162 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: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -544.004964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.004964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.362763 (E_RNA) where: Base-Base interactions energy: -396.672 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.008 local terms energy: -147.682565 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -51.440 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: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -601.546680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.546680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.681436 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.001 local terms energy: -167.530347 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -579.167867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.167867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555693 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.651 local terms energy: -164.668291 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -585.201088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.201088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.540334 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.001 local terms energy: -163.873897 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -566.853948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.853948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.340116 (E_RNA) where: Base-Base interactions energy: -420.533 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.001 local terms energy: -148.882293 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -583.962170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.962170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.098287 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.238 local terms energy: -150.902240 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -568.023948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.023948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.279290 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.001 local terms energy: -155.477361 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -554.468431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.468431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.705358 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.008 local terms energy: -153.105957 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -542.842887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.842887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.585058 (E_RNA) where: Base-Base interactions energy: -394.522 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.003 local terms energy: -149.059588 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -49.433 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: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -528.870209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.870209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.418867 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -151.675 Base-Backbone interact. energy: 0.452 local terms energy: -136.930077 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -534.119317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.119317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.372918 (E_RNA) where: Base-Base interactions energy: -394.046 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.073 local terms energy: -140.253681 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -44.566 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: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -598.708379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.708379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.779519 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.211 local terms energy: -167.564605 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -50.848 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: 355 Temperature: 0.950000 Total energy: -601.965963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.965963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.103344 (E_RNA) where: Base-Base interactions energy: -435.203 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.000 local terms energy: -166.900170 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -578.871118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.060848 (E_RNA) where: Base-Base interactions energy: -431.235 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.001 local terms energy: -147.825174 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.572 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: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -574.500132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.500132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.877421 (E_RNA) where: Base-Base interactions energy: -419.048 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.313 local terms energy: -156.884441 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -585.545806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.545806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.817759 (E_RNA) where: Base-Base interactions energy: -423.119 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.001 local terms energy: -162.698322 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -566.553165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.553165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.679815 (E_RNA) where: Base-Base interactions energy: -423.924 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.001 local terms energy: -142.755032 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -47.503 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -561.824973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.824973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.971129 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.009 local terms energy: -150.826540 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -50.374 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: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -553.792708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.792708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.229336 (E_RNA) where: Base-Base interactions energy: -393.440 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.006 local terms energy: -160.783084 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -50.501 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: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -522.702645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.702645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.250339 (E_RNA) where: Base-Base interactions energy: -397.678 where: short stacking energy: -146.307 Base-Backbone interact. energy: -0.001 local terms energy: -125.571235 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -46.641 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: 355 Temperature: 1.350000 Total energy: -522.532947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.532947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.236708 (E_RNA) where: Base-Base interactions energy: -386.287 where: short stacking energy: -145.576 Base-Backbone interact. energy: -0.010 local terms energy: -136.940231 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -46.058 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: 356 Temperature: 0.900000 Total energy: -594.213352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.213352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.415758 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.127 local terms energy: -168.932278 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -582.355646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.355646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.377284 (E_RNA) where: Base-Base interactions energy: -427.548 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.043 local terms energy: -154.786358 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -583.191401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.191401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.238060 (E_RNA) where: Base-Base interactions energy: -424.482 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.002 local terms energy: -158.754819 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -586.515394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.515394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.676398 (E_RNA) where: Base-Base interactions energy: -427.698 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.001 local terms energy: -161.129065 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -568.770585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.770585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.142568 (E_RNA) where: Base-Base interactions energy: -419.270 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.000 local terms energy: -149.871844 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -570.710257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.710257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.829734 (E_RNA) where: Base-Base interactions energy: -407.554 where: short stacking energy: -153.167 Base-Backbone interact. energy: -0.158 local terms energy: -163.117963 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.388 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: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -558.107775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.107775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.399506 (E_RNA) where: Base-Base interactions energy: -414.366 where: short stacking energy: -154.882 Base-Backbone interact. energy: -0.239 local terms energy: -143.793779 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -47.281 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: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -540.575641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.575641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.721504 (E_RNA) where: Base-Base interactions energy: -393.581 where: short stacking energy: -150.386 Base-Backbone interact. energy: -0.004 local terms energy: -153.801740 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -537.792013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.792013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.984948 (E_RNA) where: Base-Base interactions energy: -395.008 where: short stacking energy: -146.288 Base-Backbone interact. energy: -0.003 local terms energy: -142.974724 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -48.229 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: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -542.862606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.862606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.256270 (E_RNA) where: Base-Base interactions energy: -399.860 where: short stacking energy: -147.473 Base-Backbone interact. energy: -0.005 local terms energy: -143.564916 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -602.016187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.016187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.131492 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.000 local terms energy: -167.543579 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -590.347190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.347190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.005388 (E_RNA) where: Base-Base interactions energy: -427.678 where: short stacking energy: -164.423 Base-Backbone interact. energy: -0.001 local terms energy: -163.325860 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -48.174 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: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -590.600120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.600120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.742507 (E_RNA) where: Base-Base interactions energy: -422.829 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.000 local terms energy: -167.913302 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -578.541488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.541488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.896910 (E_RNA) where: Base-Base interactions energy: -426.741 where: short stacking energy: -164.546 Base-Backbone interact. energy: 1.415 local terms energy: -153.667431 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -580.344037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.344037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.862504 (E_RNA) where: Base-Base interactions energy: -419.669 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.001 local terms energy: -161.192317 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -50.044 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: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -559.166036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.166036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.597086 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.290 local terms energy: -146.845266 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -547.228097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.228097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.432306 (E_RNA) where: Base-Base interactions energy: -398.450 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.002 local terms energy: -148.979715 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -550.241164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.241164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.553109 (E_RNA) where: Base-Base interactions energy: -400.859 where: short stacking energy: -147.518 Base-Backbone interact. energy: -0.001 local terms energy: -149.693125 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -48.120 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: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -540.242458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.242458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.860306 (E_RNA) where: Base-Base interactions energy: -397.826 where: short stacking energy: -154.810 Base-Backbone interact. energy: 1.687 local terms energy: -144.721174 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -46.671 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: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -538.346180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.346180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.981947 (E_RNA) where: Base-Base interactions energy: -392.416 where: short stacking energy: -149.086 Base-Backbone interact. energy: -0.001 local terms energy: -146.564516 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -597.371750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.371750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.520063 (E_RNA) where: Base-Base interactions energy: -431.306 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.001 local terms energy: -166.213084 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -49.749 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: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -600.558839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.558839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.688024 (E_RNA) where: Base-Base interactions energy: -437.322 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.001 local terms energy: -163.364969 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -583.105097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.105097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.518911 (E_RNA) where: Base-Base interactions energy: -430.593 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.289 local terms energy: -153.175407 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -574.543622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.543622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.835185 (E_RNA) where: Base-Base interactions energy: -418.994 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.000 local terms energy: -155.840448 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -50.805 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: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -569.720618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.720618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.001640 (E_RNA) where: Base-Base interactions energy: -418.344 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.002 local terms energy: -151.655001 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -566.052928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.052928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.461351 (E_RNA) where: Base-Base interactions energy: -417.153 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.001 local terms energy: -149.307126 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -554.643130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.643130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.777691 (E_RNA) where: Base-Base interactions energy: -413.857 where: short stacking energy: -155.502 Base-Backbone interact. energy: -0.004 local terms energy: -140.917273 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -49.924 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: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -559.090662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.090662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.865359 (E_RNA) where: Base-Base interactions energy: -405.024 where: short stacking energy: -153.041 Base-Backbone interact. energy: 2.125 local terms energy: -156.967072 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -48.461 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: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -545.768751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.768751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.022428 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.184 local terms energy: -149.723179 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -524.510027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.510027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.901524 (E_RNA) where: Base-Base interactions energy: -397.378 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.198 local terms energy: -127.325470 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -9.088 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -48.025 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: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -597.349588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.349588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.726464 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -167.657 Base-Backbone interact. energy: -0.001 local terms energy: -169.276697 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -596.044718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.044718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.181320 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.000 local terms energy: -167.261632 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -575.803887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.803887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.186547 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.001 local terms energy: -152.667444 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -581.929896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.929896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.440969 (E_RNA) where: Base-Base interactions energy: -416.657 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.001 local terms energy: -165.782819 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -569.507170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.507170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.975849 (E_RNA) where: Base-Base interactions energy: -414.372 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.002 local terms energy: -155.601727 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -576.223002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.223002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.629909 (E_RNA) where: Base-Base interactions energy: -421.365 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.003 local terms energy: -155.261859 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -49.901 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: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -545.820774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.820774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.077629 (E_RNA) where: Base-Base interactions energy: -401.272 where: short stacking energy: -152.649 Base-Backbone interact. energy: -0.008 local terms energy: -144.797259 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -546.319146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.319146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.894306 (E_RNA) where: Base-Base interactions energy: -403.926 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.008 local terms energy: -144.232300 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -526.942970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.942970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.875151 (E_RNA) where: Base-Base interactions energy: -397.929 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.075 local terms energy: -129.871778 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -532.704405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.704405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.415995 (E_RNA) where: Base-Base interactions energy: -400.479 where: short stacking energy: -154.137 Base-Backbone interact. energy: 0.051 local terms energy: -132.987901 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -602.852905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.852905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.073910 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.000 local terms energy: -171.505296 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -587.810194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.810194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.081834 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.001 local terms energy: -152.290218 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -569.246054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.246054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.923545 (E_RNA) where: Base-Base interactions energy: -421.472 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.160 local terms energy: -149.113233 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -583.931182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.140882 (E_RNA) where: Base-Base interactions energy: -420.905 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.002 local terms energy: -163.963628 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -577.343563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.343563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.865438 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.000 local terms energy: -152.659727 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -562.644805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.644805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.828519 (E_RNA) where: Base-Base interactions energy: -429.421 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.291 local terms energy: -133.117048 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -47.211 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: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -551.695073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.695073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.052530 (E_RNA) where: Base-Base interactions energy: -404.938 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.004 local terms energy: -147.355657 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -535.127303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.127303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.643496 (E_RNA) where: Base-Base interactions energy: -393.071 where: short stacking energy: -144.364 Base-Backbone interact. energy: -0.001 local terms energy: -142.570753 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -536.240363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.240363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.527239 (E_RNA) where: Base-Base interactions energy: -390.142 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.004 local terms energy: -146.380790 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -512.367184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.367184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.872878 (E_RNA) where: Base-Base interactions energy: -381.006 where: short stacking energy: -145.040 Base-Backbone interact. energy: 0.492 local terms energy: -134.359160 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 2.506 (S_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: 361 Temperature: 0.900000 Total energy: -603.029090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.029090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.206512 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.001 local terms energy: -164.807242 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -598.912365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.912365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.296601 (E_RNA) where: Base-Base interactions energy: -431.663 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.001 local terms energy: -167.633041 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -569.540579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.540579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.773894 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.003 local terms energy: -158.771352 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -49.206 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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -579.545015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.545015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.925691 (E_RNA) where: Base-Base interactions energy: -420.559 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.002 local terms energy: -159.365078 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -48.007 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: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -586.593063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.593063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.871956 (E_RNA) where: Base-Base interactions energy: -420.404 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.002 local terms energy: -166.465932 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -560.005499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.005499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.455981 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.045 local terms energy: -146.903307 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -552.101447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.101447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.396085 (E_RNA) where: Base-Base interactions energy: -404.785 where: short stacking energy: -149.458 Base-Backbone interact. energy: -0.015 local terms energy: -148.107249 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -544.449240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.449240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.714937 (E_RNA) where: Base-Base interactions energy: -410.441 where: short stacking energy: -149.453 Base-Backbone interact. energy: -0.003 local terms energy: -134.271302 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -46.312 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: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -511.077391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.077391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.494580 (E_RNA) where: Base-Base interactions energy: -377.862 where: short stacking energy: -140.335 Base-Backbone interact. energy: -0.001 local terms energy: -133.631695 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -522.988306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.988306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.512261 (E_RNA) where: Base-Base interactions energy: -383.891 where: short stacking energy: -142.512 Base-Backbone interact. energy: -0.001 local terms energy: -139.619998 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -49.926 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: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -587.670595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.670595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.932099 (E_RNA) where: Base-Base interactions energy: -424.840 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.041 local terms energy: -163.050472 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -588.444264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.444264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.785408 (E_RNA) where: Base-Base interactions energy: -422.257 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.001 local terms energy: -166.528085 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -48.391 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: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -571.841876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.841876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.511101 (E_RNA) where: Base-Base interactions energy: -414.048 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.004 local terms energy: -160.157946 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -567.530572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.530572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.979438 (E_RNA) where: Base-Base interactions energy: -418.117 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.002 local terms energy: -149.860273 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -578.763910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.763910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.298516 (E_RNA) where: Base-Base interactions energy: -420.484 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.002 local terms energy: -158.813062 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -569.309385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.309385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.739202 (E_RNA) where: Base-Base interactions energy: -407.758 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.000 local terms energy: -161.981092 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -49.630 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: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -566.317571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.317571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.658822 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.241 local terms energy: -150.398646 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -47.285 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: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -560.609108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.609108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.176459 (E_RNA) where: Base-Base interactions energy: -407.974 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.013 local terms energy: -153.189328 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -48.767 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: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -560.242206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.242206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737787 (E_RNA) where: Base-Base interactions energy: -413.648 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.001 local terms energy: -147.088409 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -499.692699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.692699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.258998 (E_RNA) where: Base-Base interactions energy: -373.348 where: short stacking energy: -138.411 Base-Backbone interact. energy: -0.122 local terms energy: -126.789026 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -600.648480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.648480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.753315 (E_RNA) where: Base-Base interactions energy: -435.573 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.000 local terms energy: -165.180420 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -49.854 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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -583.837242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.837242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.011838 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.000 local terms energy: -161.455459 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.734 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -581.114319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.114319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.255261 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.001 local terms energy: -159.297336 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -48.384 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: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -575.813039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.813039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116015 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.002 local terms energy: -153.030403 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -562.190288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.190288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.284834 (E_RNA) where: Base-Base interactions energy: -414.293 where: short stacking energy: -156.569 Base-Backbone interact. energy: -0.243 local terms energy: -147.748347 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -48.167 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: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -571.573223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.573223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.928108 (E_RNA) where: Base-Base interactions energy: -414.676 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.142 local terms energy: -157.110508 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -49.376 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: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -562.185075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.185075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.522939 (E_RNA) where: Base-Base interactions energy: -415.725 where: short stacking energy: -161.322 Base-Backbone interact. energy: -0.001 local terms energy: -146.797378 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -558.238470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.238470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.561087 (E_RNA) where: Base-Base interactions energy: -406.669 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.009 local terms energy: -151.883325 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -543.804341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.804341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.431870 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.208 local terms energy: -148.573773 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -49.397 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -509.670173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.670173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.018544 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -134.820 Base-Backbone interact. energy: -0.611 local terms energy: -131.485464 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -42.895 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: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -596.450390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.450390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.636674 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -165.421 Base-Backbone interact. energy: 0.075 local terms energy: -166.277701 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -591.371252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.371252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.735188 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.001 local terms energy: -161.883629 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -577.409333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.409333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.686546 (E_RNA) where: Base-Base interactions energy: -424.233 where: short stacking energy: -160.867 Base-Backbone interact. energy: -0.001 local terms energy: -153.452703 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -49.757 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: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -589.659906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.659906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.950813 (E_RNA) where: Base-Base interactions energy: -422.725 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.003 local terms energy: -167.223487 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -51.184 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: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -566.240692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.240692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.419144 (E_RNA) where: Base-Base interactions energy: -412.993 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.008 local terms energy: -153.418114 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -569.255058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.255058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.309321 (E_RNA) where: Base-Base interactions energy: -416.279 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.001 local terms energy: -153.029385 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -50.382 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: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -564.806335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.806335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.368401 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.010 local terms energy: -147.947377 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -551.725687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.725687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.425441 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.722 local terms energy: -147.036133 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -49.459 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -524.313933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.313933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.311108 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -146.792 Base-Backbone interact. energy: -0.001 local terms energy: -130.264605 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -540.765987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.765987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.195288 (E_RNA) where: Base-Base interactions energy: -396.028 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.001 local terms energy: -145.166237 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -605.592008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.592008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.759340 (E_RNA) where: Base-Base interactions energy: -436.520 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.000 local terms energy: -169.238492 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -53.357 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -589.157394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.157394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.430261 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.001 local terms energy: -160.647482 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -593.221502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.221502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.438980 (E_RNA) where: Base-Base interactions energy: -427.840 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.000 local terms energy: -165.599087 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -585.901996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.901996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.126335 (E_RNA) where: Base-Base interactions energy: -424.580 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.022 local terms energy: -161.772605 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -574.249855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.249855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.470150 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.002 local terms energy: -150.708245 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -51.748 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: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -571.802659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.802659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.926923 (E_RNA) where: Base-Base interactions energy: -421.687 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.001 local terms energy: -150.238982 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -561.247883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.247883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.503740 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.005 local terms energy: -149.120695 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -50.124 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -533.146752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.146752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.920517 (E_RNA) where: Base-Base interactions energy: -399.731 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.108 local terms energy: -134.082185 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -526.701651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.701651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.838951 (E_RNA) where: Base-Base interactions energy: -381.774 where: short stacking energy: -146.897 Base-Backbone interact. energy: -0.001 local terms energy: -146.064413 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -547.265564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.265564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.451716 (E_RNA) where: Base-Base interactions energy: -406.001 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.003 local terms energy: -141.448098 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -46.863 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: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -600.826584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.826584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.044214 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.009 local terms energy: -168.215433 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -49.579 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -580.725559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.725559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.020438 (E_RNA) where: Base-Base interactions energy: -412.928 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.003 local terms energy: -168.089808 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -575.402717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.402717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.549759 (E_RNA) where: Base-Base interactions energy: -420.515 where: short stacking energy: -161.611 Base-Backbone interact. energy: -0.000 local terms energy: -155.418826 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -584.324388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.702372 (E_RNA) where: Base-Base interactions energy: -422.648 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.293 local terms energy: -163.388921 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -578.783501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.783501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.175902 (E_RNA) where: Base-Base interactions energy: -418.987 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.003 local terms energy: -160.185307 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -557.438897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.438897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.717118 (E_RNA) where: Base-Base interactions energy: -415.044 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.240 local terms energy: -142.433102 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -553.618927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.618927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.941102 (E_RNA) where: Base-Base interactions energy: -414.189 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.168 local terms energy: -139.584100 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -47.893 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: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -542.923472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.923472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.385535 (E_RNA) where: Base-Base interactions energy: -409.091 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.060 local terms energy: -134.234311 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -552.668693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.668693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.197055 (E_RNA) where: Base-Base interactions energy: -398.671 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.000 local terms energy: -154.525694 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -51.606 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: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -519.592214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.592214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.322990 (E_RNA) where: Base-Base interactions energy: -390.332 where: short stacking energy: -149.238 Base-Backbone interact. energy: -0.184 local terms energy: -129.806738 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -598.714695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.714695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.931774 (E_RNA) where: Base-Base interactions energy: -433.673 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.000 local terms energy: -165.258884 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -592.896076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.896076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.224288 (E_RNA) where: Base-Base interactions energy: -424.707 where: short stacking energy: -163.317 Base-Backbone interact. energy: 1.482 local terms energy: -170.756000 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -585.822786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.822786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015022 (E_RNA) where: Base-Base interactions energy: -428.312 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.076 local terms energy: -157.626269 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -577.323578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.323578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.636624 (E_RNA) where: Base-Base interactions energy: -424.921 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.001 local terms energy: -153.493974 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -580.502999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.502999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.763159 (E_RNA) where: Base-Base interactions energy: -423.969 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.007 local terms energy: -156.786493 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -567.233286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.233286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.600315 (E_RNA) where: Base-Base interactions energy: -410.705 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.000 local terms energy: -156.894672 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -563.534468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.534468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.112928 (E_RNA) where: Base-Base interactions energy: -418.550 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.156 local terms energy: -145.406945 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -535.035051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.035051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.740100 (E_RNA) where: Base-Base interactions energy: -386.761 where: short stacking energy: -141.126 Base-Backbone interact. energy: -0.001 local terms energy: -148.978024 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -47.993 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: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -534.857993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.857993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.459360 (E_RNA) where: Base-Base interactions energy: -392.077 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.002 local terms energy: -143.604893 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -517.611090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.611090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.718215 (E_RNA) where: Base-Base interactions energy: -390.363 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.002 local terms energy: -127.352878 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -45.478 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: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -590.492437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.492437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.854693 (E_RNA) where: Base-Base interactions energy: -423.130 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.001 local terms energy: -167.724235 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -586.282034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.282034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.649642 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.000 local terms energy: -160.733547 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -591.766665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.766665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.480222 (E_RNA) where: Base-Base interactions energy: -426.529 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.196 local terms energy: -165.755173 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -575.239578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.239578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.670183 (E_RNA) where: Base-Base interactions energy: -409.488 where: short stacking energy: -157.226 Base-Backbone interact. energy: 0.025 local terms energy: -166.207871 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -48.813 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: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -575.388366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.388366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.980142 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.001 local terms energy: -158.316105 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -564.713448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.713448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.082394 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.046 local terms energy: -151.316123 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -50.720 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: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -551.418142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.418142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.603783 (E_RNA) where: Base-Base interactions energy: -398.620 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.295 local terms energy: -152.688656 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -535.991248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.991248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.663340 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.002 local terms energy: -137.846192 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -533.264997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.264997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.844368 (E_RNA) where: Base-Base interactions energy: -384.068 where: short stacking energy: -146.851 Base-Backbone interact. energy: -0.002 local terms energy: -152.774238 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -549.587084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.587084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.740762 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.030 local terms energy: -141.120823 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -50.143 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: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -599.252077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.322077 (E_RNA) where: Base-Base interactions energy: -440.062 where: short stacking energy: -171.115 Base-Backbone interact. energy: -0.009 local terms energy: -159.250811 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -48.652 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -594.688285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.688285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.127468 (E_RNA) where: Base-Base interactions energy: -424.937 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.000 local terms energy: -170.328480 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -52.439 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -586.075939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.075939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.424518 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.048 local terms energy: -160.927717 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -581.393169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.393169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.698732 (E_RNA) where: Base-Base interactions energy: -427.056 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.003 local terms energy: -154.640098 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -565.747785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.747785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.356293 (E_RNA) where: Base-Base interactions energy: -409.409 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.000 local terms energy: -156.947570 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -556.202854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.202854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.661837 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.073 local terms energy: -147.598608 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -48.187 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: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -555.896842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.896842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.296060 (E_RNA) where: Base-Base interactions energy: -405.389 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.004 local terms energy: -150.903305 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -50.033 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: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -538.990443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.990443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.558128 (E_RNA) where: Base-Base interactions energy: -398.718 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.001 local terms energy: -140.839248 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -538.530888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.530888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.683810 (E_RNA) where: Base-Base interactions energy: -400.827 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.001 local terms energy: -138.855887 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -526.211974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.211974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.455675 (E_RNA) where: Base-Base interactions energy: -396.347 where: short stacking energy: -147.536 Base-Backbone interact. energy: -0.009 local terms energy: -130.099691 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -42.135 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: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -602.290467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.290467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.568537 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.241 local terms energy: -172.198056 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -586.006634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.006634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.290505 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.245 local terms energy: -162.328850 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.550 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -582.284693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.284693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.612760 (E_RNA) where: Base-Base interactions energy: -427.590 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.001 local terms energy: -155.104701 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -580.547931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.547931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.821386 (E_RNA) where: Base-Base interactions energy: -431.905 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.157 local terms energy: -148.759619 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -576.816278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.816278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232704 (E_RNA) where: Base-Base interactions energy: -422.234 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.002 local terms energy: -154.996542 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -561.924308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.924308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.271751 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.006 local terms energy: -140.852252 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -553.659222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.659222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.834718 (E_RNA) where: Base-Base interactions energy: -413.747 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.045 local terms energy: -141.042704 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -551.343798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.343798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.603438 (E_RNA) where: Base-Base interactions energy: -416.459 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.004 local terms energy: -135.139770 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -47.842 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: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -542.653444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.653444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.806897 (E_RNA) where: Base-Base interactions energy: -395.947 where: short stacking energy: -152.608 Base-Backbone interact. energy: -0.030 local terms energy: -146.829803 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -45.830 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: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -533.704773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.704773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.999073 (E_RNA) where: Base-Base interactions energy: -397.103 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.001 local terms energy: -136.895892 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -49.560 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: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -596.499648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536568 (E_RNA) where: Base-Base interactions energy: -442.497 where: short stacking energy: -173.990 Base-Backbone interact. energy: -0.001 local terms energy: -154.039283 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -47.989 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: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -592.387500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.387500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.715707 (E_RNA) where: Base-Base interactions energy: -430.601 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.146 local terms energy: -162.775368 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -582.613213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.613213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980257 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.002 local terms energy: -153.969632 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -570.367180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.715027 (E_RNA) where: Base-Base interactions energy: -409.789 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.001 local terms energy: -161.138941 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.348 (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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -570.338965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.338965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.738229 (E_RNA) where: Base-Base interactions energy: -416.011 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.002 local terms energy: -154.725221 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -555.374971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.374971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.671744 (E_RNA) where: Base-Base interactions energy: -411.811 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.041 local terms energy: -143.819942 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -46.690 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: 371 Temperature: 1.200000 Total energy: -553.661189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.661189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.701068 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.005 local terms energy: -142.610926 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -48.118 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: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -544.621550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.621550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.100298 (E_RNA) where: Base-Base interactions energy: -403.631 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.003 local terms energy: -141.466733 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -47.203 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: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -541.950568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.950568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.522080 (E_RNA) where: Base-Base interactions energy: -398.428 where: short stacking energy: -151.335 Base-Backbone interact. energy: -0.217 local terms energy: -143.877459 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -48.309 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: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -531.538631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.538631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.835480 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -146.813 Base-Backbone interact. energy: -0.004 local terms energy: -134.734450 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -45.598 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: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -597.269809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.269809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.410431 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.001 local terms energy: -164.012036 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -595.091678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.091678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.215308 (E_RNA) where: Base-Base interactions energy: -433.509 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.006 local terms energy: -161.701019 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -582.808183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.808183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.096189 (E_RNA) where: Base-Base interactions energy: -424.348 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.001 local terms energy: -159.615606 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -574.554523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.554523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.092620 (E_RNA) where: Base-Base interactions energy: -424.886 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.000 local terms energy: -150.205830 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -48.941 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: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -573.975524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.975524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.198951 (E_RNA) where: Base-Base interactions energy: -420.466 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.024 local terms energy: -153.709671 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -561.482904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.482904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.776817 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.002 local terms energy: -145.268321 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -47.893 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: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -552.320055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.320055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.364268 (E_RNA) where: Base-Base interactions energy: -404.641 where: short stacking energy: -150.516 Base-Backbone interact. energy: -0.044 local terms energy: -147.679760 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -47.994 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: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -543.417055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.417055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.987303 (E_RNA) where: Base-Base interactions energy: -395.552 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.008 local terms energy: -148.428074 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -46.971 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: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -546.407794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.407794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.556235 (E_RNA) where: Base-Base interactions energy: -404.365 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.002 local terms energy: -142.189133 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -48.052 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: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -533.383637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.383637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.546013 (E_RNA) where: Base-Base interactions energy: -378.208 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.002 local terms energy: -160.336112 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -587.417470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.417470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.582667 (E_RNA) where: Base-Base interactions energy: -431.622 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.321 local terms energy: -155.767256 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -588.432114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.432114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.489189 (E_RNA) where: Base-Base interactions energy: -428.548 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.003 local terms energy: -160.330221 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -582.746608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.746608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.874348 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.042 local terms energy: -158.216872 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -563.567634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.567634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.022967 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.001 local terms energy: -142.129119 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -47.290 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: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -568.039865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.039865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.318993 (E_RNA) where: Base-Base interactions energy: -410.874 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.005 local terms energy: -157.501033 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -565.179261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.179261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.245510 (E_RNA) where: Base-Base interactions energy: -414.917 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.001 local terms energy: -150.328089 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -48.875 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: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -562.452471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.452471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.507660 (E_RNA) where: Base-Base interactions energy: -419.121 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.003 local terms energy: -143.384308 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -551.943055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.943055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.096297 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -157.484 Base-Backbone interact. energy: 0.287 local terms energy: -149.644531 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -530.737646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.737646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.075786 (E_RNA) where: Base-Base interactions energy: -395.350 where: short stacking energy: -153.332 Base-Backbone interact. energy: -0.002 local terms energy: -135.724650 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.332 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: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -542.534998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.534998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.745016 (E_RNA) where: Base-Base interactions energy: -398.194 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.412 local terms energy: -144.138336 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -48.936 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: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -592.691973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.691973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.056269 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.016 local terms energy: -160.531794 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -593.046557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.046557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215027 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.000 local terms energy: -156.287938 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -582.190192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.190192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.605609 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.000 local terms energy: -161.516887 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -577.470139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.470139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.803383 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.004 local terms energy: -156.386047 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -50.405 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: 374 Temperature: 1.100000 Total energy: -564.494269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.494269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.132282 (E_RNA) where: Base-Base interactions energy: -415.241 where: short stacking energy: -155.734 Base-Backbone interact. energy: -0.003 local terms energy: -149.887926 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -562.904366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.904366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.142304 (E_RNA) where: Base-Base interactions energy: -421.026 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.005 local terms energy: -142.111308 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -48.547 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: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -553.981271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.981271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.347182 (E_RNA) where: Base-Base interactions energy: -407.527 where: short stacking energy: -153.296 Base-Backbone interact. energy: -0.002 local terms energy: -146.817936 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -546.964806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.964806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.705931 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.358 local terms energy: -140.468855 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -549.706841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.706841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.324907 (E_RNA) where: Base-Base interactions energy: -403.861 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.001 local terms energy: -146.462939 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -532.868895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.868895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.375265 (E_RNA) where: Base-Base interactions energy: -388.446 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.001 local terms energy: -144.927884 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -48.832 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: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -598.743168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.743168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.778806 (E_RNA) where: Base-Base interactions energy: -432.898 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.001 local terms energy: -167.071503 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -591.422593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.422593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.926977 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.001 local terms energy: -158.772078 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -593.291976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.291976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.560071 (E_RNA) where: Base-Base interactions energy: -429.233 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.001 local terms energy: -164.326124 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -569.988486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.988486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.675439 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.002 local terms energy: -154.535477 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -47.895 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: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -573.680603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.680603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.810936 (E_RNA) where: Base-Base interactions energy: -414.863 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.164 local terms energy: -158.783675 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -50.464 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: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -563.022614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.022614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.415228 (E_RNA) where: Base-Base interactions energy: -415.638 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.002 local terms energy: -147.775988 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -537.060719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.060719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.620996 (E_RNA) where: Base-Base interactions energy: -394.782 where: short stacking energy: -147.783 Base-Backbone interact. energy: -0.157 local terms energy: -142.682317 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -47.634 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: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -539.389746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.389746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.685316 (E_RNA) where: Base-Base interactions energy: -397.347 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.000 local terms energy: -142.338352 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -47.682 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: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -531.863262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.863262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.414314 (E_RNA) where: Base-Base interactions energy: -397.854 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.014 local terms energy: -134.546343 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -45.156 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: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -525.692999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.692999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.111869 (E_RNA) where: Base-Base interactions energy: -397.157 where: short stacking energy: -149.320 Base-Backbone interact. energy: -0.021 local terms energy: -128.934065 where: bonds (distance) C4'-P energy: -7.593 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -591.864366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.864366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151752 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.002 local terms energy: -163.763469 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -590.539605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.539605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.811767 (E_RNA) where: Base-Base interactions energy: -437.254 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.001 local terms energy: -153.556326 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -576.347871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.347871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.448296 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.587 local terms energy: -153.792970 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -575.619077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.619077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.829226 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.001 local terms energy: -157.142650 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -50.534 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -575.978715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.978715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.038836 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.125 local terms energy: -152.482796 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -573.857996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.857996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.187915 (E_RNA) where: Base-Base interactions energy: -418.042 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.000 local terms energy: -156.145289 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -50.213 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: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -535.214597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.214597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.941489 (E_RNA) where: Base-Base interactions energy: -399.201 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.454 local terms energy: -136.286695 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -564.274913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.274913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.630632 (E_RNA) where: Base-Base interactions energy: -415.819 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.083 local terms energy: -148.729453 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -45.626 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: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -535.709653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.709653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.972800 (E_RNA) where: Base-Base interactions energy: -408.677 where: short stacking energy: -155.014 Base-Backbone interact. energy: -0.004 local terms energy: -127.292030 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -48.123 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: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -530.592431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.592431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.055138 (E_RNA) where: Base-Base interactions energy: -389.799 where: short stacking energy: -139.383 Base-Backbone interact. energy: -0.001 local terms energy: -141.255592 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -46.842 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: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -588.901519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.901519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.507568 (E_RNA) where: Base-Base interactions energy: -425.881 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.000 local terms energy: -166.097666 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -595.998217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.998217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.247099 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.165 local terms energy: -168.599218 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -585.705688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.705688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.871800 (E_RNA) where: Base-Base interactions energy: -436.200 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.013 local terms energy: -149.659624 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -51.803 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: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -571.203268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.203268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.770402 (E_RNA) where: Base-Base interactions energy: -417.205 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.006 local terms energy: -154.559620 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -576.451974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.451974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.738992 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.000 local terms energy: -155.090577 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.287 (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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -562.352218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.352218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.819356 (E_RNA) where: Base-Base interactions energy: -417.172 where: short stacking energy: -158.554 Base-Backbone interact. energy: -0.001 local terms energy: -145.646723 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -48.438 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: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -557.430251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.430251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.867243 (E_RNA) where: Base-Base interactions energy: -407.881 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.016 local terms energy: -149.970650 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -549.018148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.018148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.457756 (E_RNA) where: Base-Base interactions energy: -406.591 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.001 local terms energy: -142.865639 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -47.470 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: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -530.269777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.269777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.787219 (E_RNA) where: Base-Base interactions energy: -386.291 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.061 local terms energy: -144.435499 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -46.201 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -527.678036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.678036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.671114 (E_RNA) where: Base-Base interactions energy: -385.426 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.027 local terms energy: -143.218175 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -597.686020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.686020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.822704 (E_RNA) where: Base-Base interactions energy: -431.401 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.000 local terms energy: -167.081438 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -594.825809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.825809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.010318 (E_RNA) where: Base-Base interactions energy: -428.099 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.001 local terms energy: -166.910748 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -578.076193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.076193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.363741 (E_RNA) where: Base-Base interactions energy: -420.118 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.048 local terms energy: -158.197844 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -48.957 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: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -579.505248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.505248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.948118 (E_RNA) where: Base-Base interactions energy: -420.758 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.001 local terms energy: -159.188747 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -49.237 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: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -577.215947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.215947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.519204 (E_RNA) where: Base-Base interactions energy: -415.656 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.003 local terms energy: -161.860023 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -564.035058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.035058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.334711 (E_RNA) where: Base-Base interactions energy: -419.391 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.001 local terms energy: -144.942582 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -49.824 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: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -565.506328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.506328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.800638 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.240 local terms energy: -150.419028 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -546.663954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.663954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.196367 (E_RNA) where: Base-Base interactions energy: -395.813 where: short stacking energy: -141.845 Base-Backbone interact. energy: -0.000 local terms energy: -151.383224 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -543.673082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.673082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.016378 (E_RNA) where: Base-Base interactions energy: -404.104 where: short stacking energy: -144.423 Base-Backbone interact. energy: -0.001 local terms energy: -139.911490 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -47.963 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: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -534.777945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.777945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.603639 (E_RNA) where: Base-Base interactions energy: -394.173 where: short stacking energy: -154.516 Base-Backbone interact. energy: -0.004 local terms energy: -141.427140 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -49.664 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: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -601.156562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.156562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.226054 (E_RNA) where: Base-Base interactions energy: -435.566 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.004 local terms energy: -166.430921 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -585.846259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.846259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.115849 (E_RNA) where: Base-Base interactions energy: -426.891 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.102 local terms energy: -159.123153 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -586.896795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.896795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.331344 (E_RNA) where: Base-Base interactions energy: -425.866 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.001 local terms energy: -161.464874 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -588.450176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.450176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.617341 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.001 local terms energy: -166.478355 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -577.084449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.084449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.493362 (E_RNA) where: Base-Base interactions energy: -425.717 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.010 local terms energy: -151.766204 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -561.523883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.523883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.070244 (E_RNA) where: Base-Base interactions energy: -412.645 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.027 local terms energy: -150.964499 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -557.154618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.154618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.418781 (E_RNA) where: Base-Base interactions energy: -407.372 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.159 local terms energy: -149.887994 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -537.984501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.984501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.715330 (E_RNA) where: Base-Base interactions energy: -394.365 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.018 local terms energy: -144.331949 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -528.343886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.343886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.189058 (E_RNA) where: Base-Base interactions energy: -393.152 where: short stacking energy: -151.037 Base-Backbone interact. energy: -0.003 local terms energy: -136.033652 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -539.530982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.530982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.889675 (E_RNA) where: Base-Base interactions energy: -396.457 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.008 local terms energy: -144.425352 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -597.814335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.814335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.959795 (E_RNA) where: Base-Base interactions energy: -435.300 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.003 local terms energy: -162.657398 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -593.926504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.926504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.027827 (E_RNA) where: Base-Base interactions energy: -427.740 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.000 local terms energy: -166.287633 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -583.654237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.654237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.829635 (E_RNA) where: Base-Base interactions energy: -433.603 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.001 local terms energy: -150.225706 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.568 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: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -577.721977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.721977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.912405 (E_RNA) where: Base-Base interactions energy: -418.789 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.001 local terms energy: -159.122876 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -51.484 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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -572.372432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.372432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807079 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.020 local terms energy: -164.970512 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.674 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: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -572.091881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.091881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191732 (E_RNA) where: Base-Base interactions energy: -413.489 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.001 local terms energy: -158.701866 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.457 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: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -560.305712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.305712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.489474 (E_RNA) where: Base-Base interactions energy: -410.357 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.002 local terms energy: -150.130970 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -543.966252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.966252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.665527 (E_RNA) where: Base-Base interactions energy: -396.739 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.010 local terms energy: -147.916743 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -49.753 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: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -541.083284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.083284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.480909 (E_RNA) where: Base-Base interactions energy: -402.028 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.028 local terms energy: -139.424599 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -46.640 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: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -514.078715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.078715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.530933 (E_RNA) where: Base-Base interactions energy: -391.246 where: short stacking energy: -153.372 Base-Backbone interact. energy: 0.048 local terms energy: -124.333295 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -599.628331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.628331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.673988 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.001 local terms energy: -169.600294 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -584.751325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.751325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.044304 (E_RNA) where: Base-Base interactions energy: -426.081 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.031 local terms energy: -158.932753 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -49.534 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: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -587.078764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.078764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.417049 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.001 local terms energy: -165.131920 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -578.962602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.962602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.235702 (E_RNA) where: Base-Base interactions energy: -424.540 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.003 local terms energy: -154.692700 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -572.130362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.130362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.314667 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.006 local terms energy: -158.024813 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -46.915 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: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -579.156658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.156658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.476534 (E_RNA) where: Base-Base interactions energy: -422.317 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.125 local terms energy: -157.034812 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -50.563 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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -553.057360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.057360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.321731 (E_RNA) where: Base-Base interactions energy: -411.240 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.001 local terms energy: -142.080303 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -546.630798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.630798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.818207 (E_RNA) where: Base-Base interactions energy: -401.786 where: short stacking energy: -150.817 Base-Backbone interact. energy: -0.002 local terms energy: -145.029367 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -558.031233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.031233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.300492 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.002 local terms energy: -144.974366 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -49.144 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: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -525.788971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.788971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.580918 (E_RNA) where: Base-Base interactions energy: -388.072 where: short stacking energy: -143.420 Base-Backbone interact. energy: -0.004 local terms energy: -138.505366 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -592.607766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.607766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.876558 (E_RNA) where: Base-Base interactions energy: -435.372 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.122 local terms energy: -157.381968 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -597.560132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.560132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.874010 (E_RNA) where: Base-Base interactions energy: -432.099 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.000 local terms energy: -165.774094 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -587.157161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.157161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.286881 (E_RNA) where: Base-Base interactions energy: -435.270 where: short stacking energy: -167.008 Base-Backbone interact. energy: -0.001 local terms energy: -152.015187 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -581.365975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.365975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.409414 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.003 local terms energy: -160.526318 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -579.346635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.346635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.632180 (E_RNA) where: Base-Base interactions energy: -426.479 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.003 local terms energy: -155.488573 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -560.931527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.931527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.564640 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -157.982 Base-Backbone interact. energy: -0.001 local terms energy: -153.104300 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -558.601700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.601700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.749988 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.002 local terms energy: -135.279874 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -550.416475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.416475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.689959 (E_RNA) where: Base-Base interactions energy: -406.626 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.007 local terms energy: -144.057184 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -530.865627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.865627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.248727 (E_RNA) where: Base-Base interactions energy: -399.938 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.045 local terms energy: -131.265418 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -45.509 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: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -534.741482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.741482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.471277 (E_RNA) where: Base-Base interactions energy: -392.769 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.593 local terms energy: -142.109236 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -49.189 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: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -595.537923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.537923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.890767 (E_RNA) where: Base-Base interactions energy: -429.781 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.001 local terms energy: -166.109445 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -51.252 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: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -595.212005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.212005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.738341 (E_RNA) where: Base-Base interactions energy: -422.809 where: short stacking energy: -161.441 Base-Backbone interact. energy: -0.000 local terms energy: -172.928877 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -583.587520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.587520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.970508 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.003 local terms energy: -158.685199 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -576.472310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.472310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.728853 (E_RNA) where: Base-Base interactions energy: -423.856 where: short stacking energy: -165.575 Base-Backbone interact. energy: 0.271 local terms energy: -153.143775 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -50.718 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: 383 Temperature: 1.100000 Total energy: -574.410996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.410996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.581682 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -161.030 Base-Backbone interact. energy: 1.322 local terms energy: -154.588002 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -567.705635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.705635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.285836 (E_RNA) where: Base-Base interactions energy: -418.880 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.002 local terms energy: -149.403557 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -563.498273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.498273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.835254 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.002 local terms energy: -145.874499 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -50.362 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: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -546.297689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.297689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.693949 (E_RNA) where: Base-Base interactions energy: -405.307 where: short stacking energy: -148.504 Base-Backbone interact. energy: -0.003 local terms energy: -141.383849 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -532.731418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.731418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.152951 (E_RNA) where: Base-Base interactions energy: -403.304 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.055 local terms energy: -129.793490 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -525.353117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.353117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.755823 (E_RNA) where: Base-Base interactions energy: -394.627 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.005 local terms energy: -132.124185 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -596.315432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.728618 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.587 local terms energy: -162.801777 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -592.145020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.145020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.242231 (E_RNA) where: Base-Base interactions energy: -423.500 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.001 local terms energy: -168.740879 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -580.355194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.355194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.488355 (E_RNA) where: Base-Base interactions energy: -434.134 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.015 local terms energy: -146.339883 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -48.604 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: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -582.783094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.783094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.040297 (E_RNA) where: Base-Base interactions energy: -426.635 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.156 local terms energy: -156.248489 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -48.841 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: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -576.135321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.135321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.644183 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.001 local terms energy: -155.482701 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -51.673 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: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -563.645671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.645671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.920143 (E_RNA) where: Base-Base interactions energy: -415.347 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.016 local terms energy: -149.565627 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -553.059469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.059469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.247514 (E_RNA) where: Base-Base interactions energy: -410.718 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.002 local terms energy: -142.528063 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.287 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: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -530.525746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.525746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.890384 (E_RNA) where: Base-Base interactions energy: -399.897 where: short stacking energy: -146.493 Base-Backbone interact. energy: -0.006 local terms energy: -130.987292 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -536.493197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.493197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.319913 (E_RNA) where: Base-Base interactions energy: -393.236 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.001 local terms energy: -144.083002 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -523.977233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.977233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.534436 (E_RNA) where: Base-Base interactions energy: -391.348 where: short stacking energy: -148.085 Base-Backbone interact. energy: -0.149 local terms energy: -133.037326 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -599.848782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.848782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.984622 (E_RNA) where: Base-Base interactions energy: -431.912 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.000 local terms energy: -168.072699 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -582.760783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.760783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.005076 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.002 local terms energy: -155.754794 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -585.926304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.926304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.102396 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.002 local terms energy: -164.054623 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -52.007 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: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -572.572212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.572212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.866738 (E_RNA) where: Base-Base interactions energy: -414.864 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.008 local terms energy: -157.994204 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.800 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -556.889038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.889038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.421409 (E_RNA) where: Base-Base interactions energy: -398.448 where: short stacking energy: -150.285 Base-Backbone interact. energy: 0.266 local terms energy: -159.238786 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.359 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: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -567.840765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.840765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.045678 (E_RNA) where: Base-Base interactions energy: -414.209 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.014 local terms energy: -154.823061 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -569.855072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.855072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.046858 (E_RNA) where: Base-Base interactions energy: -423.162 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.001 local terms energy: -147.091358 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -555.113647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.113647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.330185 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.001 local terms energy: -150.705202 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -532.973035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.973035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.576034 (E_RNA) where: Base-Base interactions energy: -393.870 where: short stacking energy: -149.756 Base-Backbone interact. energy: -0.002 local terms energy: -139.704099 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -46.666 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: 385 Temperature: 1.350000 Total energy: -533.343501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.343501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.948218 (E_RNA) where: Base-Base interactions energy: -386.751 where: short stacking energy: -148.518 Base-Backbone interact. energy: -0.002 local terms energy: -147.211582 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -599.913607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.913607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.991908 (E_RNA) where: Base-Base interactions energy: -430.202 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.000 local terms energy: -169.790114 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -582.161182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.161182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.255576 (E_RNA) where: Base-Base interactions energy: -423.076 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.006 local terms energy: -159.172717 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -47.169 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: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -585.572159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.572159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.808945 (E_RNA) where: Base-Base interactions energy: -424.498 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.001 local terms energy: -161.310617 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -578.608485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.608485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.900537 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -163.617 Base-Backbone interact. energy: 0.430 local terms energy: -156.541453 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -569.087122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.087122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.275525 (E_RNA) where: Base-Base interactions energy: -421.195 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.060 local terms energy: -148.019855 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -563.671928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.671928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983946 (E_RNA) where: Base-Base interactions energy: -416.548 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.131 local terms energy: -147.305288 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -48.254 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: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -557.714361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.714361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.053020 (E_RNA) where: Base-Base interactions energy: -408.738 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.004 local terms energy: -149.311250 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.949 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: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -540.126388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.126388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.068002 (E_RNA) where: Base-Base interactions energy: -395.580 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.463 local terms energy: -146.289159 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -535.814856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.814856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.414204 (E_RNA) where: Base-Base interactions energy: -397.747 where: short stacking energy: -157.760 Base-Backbone interact. energy: -0.028 local terms energy: -138.638540 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -49.705 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: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -544.758151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.758151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.340230 (E_RNA) where: Base-Base interactions energy: -390.124 where: short stacking energy: -146.889 Base-Backbone interact. energy: 0.569 local terms energy: -155.785164 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -591.756905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.756905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.817385 (E_RNA) where: Base-Base interactions energy: -430.026 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.001 local terms energy: -163.734532 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -605.255201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.255201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.336768 (E_RNA) where: Base-Base interactions energy: -435.346 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.041 local terms energy: -169.949912 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.368 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: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -569.118237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.118237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.212320 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.042 local terms energy: -145.185660 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -48.794 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: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -583.376029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.376029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.158238 (E_RNA) where: Base-Base interactions energy: -423.476 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.003 local terms energy: -160.679446 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -555.554638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.825657 (E_RNA) where: Base-Base interactions energy: -406.163 where: short stacking energy: -150.525 Base-Backbone interact. energy: -0.001 local terms energy: -149.661792 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -565.110819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.110819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.417310 (E_RNA) where: Base-Base interactions energy: -404.164 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.007 local terms energy: -161.246046 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.905 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -564.725888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.725888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.059694 (E_RNA) where: Base-Base interactions energy: -411.643 where: short stacking energy: -159.835 Base-Backbone interact. energy: -0.001 local terms energy: -153.416067 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -548.950997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.950997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.703753 (E_RNA) where: Base-Base interactions energy: -393.527 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.240 local terms energy: -155.937265 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -52.577 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: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -536.644223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.644223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.082630 (E_RNA) where: Base-Base interactions energy: -402.167 where: short stacking energy: -149.487 Base-Backbone interact. energy: -0.014 local terms energy: -134.901390 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -48.098 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: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -534.561443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.561443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.111269 (E_RNA) where: Base-Base interactions energy: -389.119 where: short stacking energy: -149.568 Base-Backbone interact. energy: -0.033 local terms energy: -145.959007 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -598.099284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.099284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.727125 (E_RNA) where: Base-Base interactions energy: -432.776 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.156 local terms energy: -165.795193 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -51.936 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: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -591.139396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.139396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.686620 (E_RNA) where: Base-Base interactions energy: -432.608 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.002 local terms energy: -159.076613 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -593.496572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.496572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.716548 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.123 local terms energy: -159.311977 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -561.851594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.851594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.436420 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.004 local terms energy: -142.769497 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -563.849384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.849384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.082734 (E_RNA) where: Base-Base interactions energy: -413.987 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.005 local terms energy: -150.090461 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -49.409 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: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -552.477922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.477922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.941591 (E_RNA) where: Base-Base interactions energy: -409.348 where: short stacking energy: -155.050 Base-Backbone interact. energy: 1.186 local terms energy: -144.779058 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -562.781620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.781620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.947091 (E_RNA) where: Base-Base interactions energy: -409.359 where: short stacking energy: -151.505 Base-Backbone interact. energy: -0.003 local terms energy: -153.584928 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -48.682 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: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -569.821660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.821660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164440 (E_RNA) where: Base-Base interactions energy: -413.734 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.001 local terms energy: -156.428799 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -51.308 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: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -538.840551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.840551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.117327 (E_RNA) where: Base-Base interactions energy: -395.602 where: short stacking energy: -143.619 Base-Backbone interact. energy: -0.123 local terms energy: -143.392852 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -47.902 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: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -536.917397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.917397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.487713 (E_RNA) where: Base-Base interactions energy: -395.951 where: short stacking energy: -152.368 Base-Backbone interact. energy: -0.002 local terms energy: -141.894076 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -605.195929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.195929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.635644 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.004 local terms energy: -173.076172 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -52.497 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: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -593.990537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.990537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.470247 (E_RNA) where: Base-Base interactions energy: -422.511 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.001 local terms energy: -172.457668 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -588.605224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.605224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.050818 (E_RNA) where: Base-Base interactions energy: -430.900 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.156 local terms energy: -157.994875 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -50.741 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: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -572.203866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.380268 (E_RNA) where: Base-Base interactions energy: -418.949 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.293 local terms energy: -153.138511 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -50.238 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -569.813580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.813580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.092950 (E_RNA) where: Base-Base interactions energy: -423.297 where: short stacking energy: -160.055 Base-Backbone interact. energy: -0.160 local terms energy: -149.350190 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -561.090443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.090443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.117624 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.001 local terms energy: -147.946573 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -50.682 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: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -554.011611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.011611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.242036 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.005 local terms energy: -151.042868 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -548.921679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.921679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.694815 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -150.418 Base-Backbone interact. energy: -0.002 local terms energy: -152.684600 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -540.890186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.890186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.107727 (E_RNA) where: Base-Base interactions energy: -399.750 where: short stacking energy: -151.198 Base-Backbone interact. energy: -0.001 local terms energy: -141.357382 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -47.511 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: 389 Temperature: 1.350000 Total energy: -537.009860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.009860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.219183 (E_RNA) where: Base-Base interactions energy: -391.628 where: short stacking energy: -148.789 Base-Backbone interact. energy: -0.048 local terms energy: -147.272944 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -600.438140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.438140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.621986 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -173.536 Base-Backbone interact. energy: -0.001 local terms energy: -164.879644 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -605.560153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.560153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.779202 (E_RNA) where: Base-Base interactions energy: -436.208 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.127 local terms energy: -169.444122 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -51.862 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: 390 Temperature: 1.000000 Total energy: -591.877438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.877438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.006407 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.003 local terms energy: -166.316818 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -51.173 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: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -576.923403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.060233 (E_RNA) where: Base-Base interactions energy: -413.748 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.001 local terms energy: -163.312024 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -564.036169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.674120 (E_RNA) where: Base-Base interactions energy: -409.769 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.010 local terms energy: -154.895184 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -564.064133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.687531 (E_RNA) where: Base-Base interactions energy: -414.072 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.011 local terms energy: -150.880479 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.623 (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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -548.914978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.914978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.293287 (E_RNA) where: Base-Base interactions energy: -399.445 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.149 local terms energy: -149.699606 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -48.571 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: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -535.559868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.559868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.801911 (E_RNA) where: Base-Base interactions energy: -397.586 where: short stacking energy: -150.138 Base-Backbone interact. energy: -0.001 local terms energy: -140.434054 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -546.281830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.281830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.315865 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -157.704 Base-Backbone interact. energy: -0.005 local terms energy: -146.405194 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.804 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: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -527.575414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.575414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.829362 (E_RNA) where: Base-Base interactions energy: -393.626 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.002 local terms energy: -137.907027 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -599.918152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.918152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.978146 (E_RNA) where: Base-Base interactions energy: -425.676 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.001 local terms energy: -174.301415 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -587.019854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.019854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.167336 (E_RNA) where: Base-Base interactions energy: -424.448 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.001 local terms energy: -162.718079 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -48.109 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -586.805448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.805448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.216872 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.001 local terms energy: -165.018183 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -52.533 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: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -583.520917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.520917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.805059 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.041 local terms energy: -160.196391 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -566.021323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.021323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.745842 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.012 local terms energy: -157.137020 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -50.294 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: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -545.718167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.718167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.054438 (E_RNA) where: Base-Base interactions energy: -403.686 where: short stacking energy: -151.266 Base-Backbone interact. energy: -0.042 local terms energy: -142.326008 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -47.976 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: 391 Temperature: 1.200000 Total energy: -552.086288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.086288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.847406 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.161 local terms energy: -149.214733 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -46.992 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: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -561.938921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.195485 (E_RNA) where: Base-Base interactions energy: -415.462 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.001 local terms energy: -146.732361 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -47.844 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: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -538.237667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.237667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.711011 (E_RNA) where: Base-Base interactions energy: -387.928 where: short stacking energy: -146.942 Base-Backbone interact. energy: -0.043 local terms energy: -150.740624 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -49.513 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: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -526.746676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.746676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.428503 (E_RNA) where: Base-Base interactions energy: -393.404 where: short stacking energy: -149.463 Base-Backbone interact. energy: -0.075 local terms energy: -133.949099 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -48.433 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: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -597.149825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.149825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.361529 (E_RNA) where: Base-Base interactions energy: -432.389 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.001 local terms energy: -165.641145 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -589.326531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.326531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.691141 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.000 local terms energy: -166.352164 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -585.523735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.523735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.959210 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.001 local terms energy: -160.223295 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -583.028645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.028645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.453495 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.000 local terms energy: -154.619811 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -48.345 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: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -565.790606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.790606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.313088 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.002 local terms energy: -156.867048 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -562.798576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.798576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.079303 (E_RNA) where: Base-Base interactions energy: -410.994 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.006 local terms energy: -152.079812 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -564.812904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.812904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.207885 (E_RNA) where: Base-Base interactions energy: -413.910 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.002 local terms energy: -151.295586 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -558.615912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.615912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.792413 (E_RNA) where: Base-Base interactions energy: -407.708 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.007 local terms energy: -151.255053 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.177 (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: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -533.818502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.818502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.647395 (E_RNA) where: Base-Base interactions energy: -386.451 where: short stacking energy: -148.965 Base-Backbone interact. energy: -0.165 local terms energy: -148.031591 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -528.709154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.709154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.205033 (E_RNA) where: Base-Base interactions energy: -395.364 where: short stacking energy: -143.691 Base-Backbone interact. energy: -0.575 local terms energy: -133.265996 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -47.042 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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -596.011862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.011862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.192160 (E_RNA) where: Base-Base interactions energy: -435.494 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.002 local terms energy: -161.887722 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -588.925939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.050907 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.045 local terms energy: -158.639188 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -46.892 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: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -570.695910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.695910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.802920 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.002 local terms energy: -152.384033 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -581.250523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.250523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.639608 (E_RNA) where: Base-Base interactions energy: -433.230 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.001 local terms energy: -148.408309 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -50.321 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -576.210589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.210589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.349793 (E_RNA) where: Base-Base interactions energy: -425.420 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.011 local terms energy: -150.919564 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.765 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: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -569.250859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.250859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.425218 (E_RNA) where: Base-Base interactions energy: -414.032 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.244 local terms energy: -155.149756 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.296 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: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -563.732744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.732744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.109376 (E_RNA) where: Base-Base interactions energy: -417.513 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.000 local terms energy: -146.596076 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -51.814 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: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -540.371982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.371982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.598696 (E_RNA) where: Base-Base interactions energy: -401.918 where: short stacking energy: -149.162 Base-Backbone interact. energy: -0.004 local terms energy: -138.804010 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.227 (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: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -540.386872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.386872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.750748 (E_RNA) where: Base-Base interactions energy: -399.055 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.002 local terms energy: -141.767344 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -523.373623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.373623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.270099 (E_RNA) where: Base-Base interactions energy: -379.604 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.549 local terms energy: -144.117294 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -595.880724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.880724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.199406 (E_RNA) where: Base-Base interactions energy: -429.374 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.002 local terms energy: -168.842737 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -599.704020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.704020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804538 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.001 local terms energy: -167.730703 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -593.212922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.212922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.378665 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.002 local terms energy: -168.298618 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -51.197 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: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -580.789511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.789511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.261537 (E_RNA) where: Base-Base interactions energy: -418.319 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.996 local terms energy: -162.270451 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -574.912763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.912763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.051896 (E_RNA) where: Base-Base interactions energy: -420.224 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.001 local terms energy: -154.827848 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -49.544 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: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -572.005299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.005299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.142002 (E_RNA) where: Base-Base interactions energy: -414.914 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.000 local terms energy: -157.227871 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.907 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: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -563.062161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.062161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.545448 (E_RNA) where: Base-Base interactions energy: -420.060 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.003 local terms energy: -143.482210 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -545.077203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.077203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.451738 (E_RNA) where: Base-Base interactions energy: -401.143 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.587 local terms energy: -143.721560 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -523.465366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.465366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.805313 (E_RNA) where: Base-Base interactions energy: -384.110 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.010 local terms energy: -140.685210 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -519.253969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.253969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.934854 (E_RNA) where: Base-Base interactions energy: -395.560 where: short stacking energy: -150.691 Base-Backbone interact. energy: -0.240 local terms energy: -125.309861 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.681 (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: 395 Temperature: 0.900000 Total energy: -596.773380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.773380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.201147 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.006 local terms energy: -166.491252 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -601.717928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.717928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.961965 (E_RNA) where: Base-Base interactions energy: -429.828 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.017 local terms energy: -172.117383 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -25.870 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: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -582.195780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.195780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.538567 (E_RNA) where: Base-Base interactions energy: -422.123 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.023 local terms energy: -160.392531 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -51.668 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: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -582.041903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.234054 (E_RNA) where: Base-Base interactions energy: -427.590 where: short stacking energy: -163.862 Base-Backbone interact. energy: -0.000 local terms energy: -154.643916 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -568.443521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.443521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.748977 (E_RNA) where: Base-Base interactions energy: -415.497 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.002 local terms energy: -153.249876 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -569.718533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.718533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.957208 (E_RNA) where: Base-Base interactions energy: -422.173 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.004 local terms energy: -147.779868 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -550.354885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.354885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.735734 (E_RNA) where: Base-Base interactions energy: -398.079 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.175 local terms energy: -152.481564 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -46.371 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: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -552.646917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.646917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.045118 (E_RNA) where: Base-Base interactions energy: -407.774 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.007 local terms energy: -145.264480 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -554.365558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.365558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.799948 (E_RNA) where: Base-Base interactions energy: -404.685 where: short stacking energy: -153.934 Base-Backbone interact. energy: -0.000 local terms energy: -150.114308 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -512.147524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.147524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.664033 (E_RNA) where: Base-Base interactions energy: -380.489 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.008 local terms energy: -132.368917 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -599.878186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.878186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.044609 (E_RNA) where: Base-Base interactions energy: -436.734 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.001 local terms energy: -163.309922 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -50.817 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: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -588.787472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.787472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971149 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.001 local terms energy: -161.888851 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -49.616 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: 396 Temperature: 1.000000 Total energy: -583.311535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.311535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.445996 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.001 local terms energy: -161.468629 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -580.185044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.185044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.299373 (E_RNA) where: Base-Base interactions energy: -427.477 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.001 local terms energy: -152.821387 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -47.390 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -567.674087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.674087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.333867 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.157 local terms energy: -154.048157 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -558.809571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.809571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.043460 (E_RNA) where: Base-Base interactions energy: -409.940 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.360 local terms energy: -148.742911 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -48.330 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: 396 Temperature: 1.200000 Total energy: -565.131206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.131206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.276971 (E_RNA) where: Base-Base interactions energy: -416.247 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.002 local terms energy: -149.028104 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -51.745 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: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -550.062720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.062720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.627887 (E_RNA) where: Base-Base interactions energy: -404.820 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.611 local terms energy: -145.197285 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -550.430829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.430829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.553388 (E_RNA) where: Base-Base interactions energy: -408.690 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.001 local terms energy: -141.862439 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.624 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -537.996940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.996940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.351434 (E_RNA) where: Base-Base interactions energy: -406.435 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.014 local terms energy: -131.942172 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -600.608517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.608517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.009354 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.007 local terms energy: -169.189031 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -51.303 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: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -591.443033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.443033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.094950 (E_RNA) where: Base-Base interactions energy: -431.792 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.000 local terms energy: -160.302855 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -579.953657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.953657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.220465 (E_RNA) where: Base-Base interactions energy: -418.483 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.001 local terms energy: -161.736480 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -49.364 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: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -584.300939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.300939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.395002 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.000 local terms energy: -163.125779 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -574.248185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.248185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.868504 (E_RNA) where: Base-Base interactions energy: -405.942 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.238 local terms energy: -168.688040 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -563.001483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.001483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.195481 (E_RNA) where: Base-Base interactions energy: -418.160 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.000 local terms energy: -145.034513 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -566.196173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.196173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.066925 (E_RNA) where: Base-Base interactions energy: -421.267 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.001 local terms energy: -145.799093 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -49.787 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: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -555.081218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.081218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.278064 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.020 local terms energy: -147.741306 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -520.198240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.198240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.883530 (E_RNA) where: Base-Base interactions energy: -392.974 where: short stacking energy: -149.093 Base-Backbone interact. energy: -0.001 local terms energy: -127.909167 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -536.460326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.460326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.823260 (E_RNA) where: Base-Base interactions energy: -394.296 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.036 local terms energy: -145.811356 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -599.539364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.539364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.741292 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.001 local terms energy: -170.650421 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -51.904 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: 398 Temperature: 0.950000 Total energy: -593.567675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.567675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.710133 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.004 local terms energy: -157.427852 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -596.172721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.172721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.296492 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -163.999 Base-Backbone interact. energy: -0.000 local terms energy: -163.000698 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -578.994607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.994607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.661224 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.002 local terms energy: -150.239337 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -572.283151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.283151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.532126 (E_RNA) where: Base-Base interactions energy: -420.338 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.001 local terms energy: -152.192936 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -51.864 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: 398 Temperature: 1.150000 Total energy: -574.990040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.990040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.546078 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.000 local terms energy: -159.039223 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -51.645 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: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -568.232438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.232438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.478493 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -162.126 Base-Backbone interact. energy: 0.937 local terms energy: -146.268379 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -49.314 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: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -553.911178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.911178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.208842 (E_RNA) where: Base-Base interactions energy: -403.963 where: short stacking energy: -152.694 Base-Backbone interact. energy: -0.005 local terms energy: -150.854241 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -538.256837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.256837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.392623 (E_RNA) where: Base-Base interactions energy: -407.210 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.006 local terms energy: -131.177186 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -517.100407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.100407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.783942 (E_RNA) where: Base-Base interactions energy: -384.626 where: short stacking energy: -144.108 Base-Backbone interact. energy: -0.002 local terms energy: -134.756000 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -602.830495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.830495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.023475 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.000 local terms energy: -172.402048 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -51.131 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -591.867980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.867980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.012999 (E_RNA) where: Base-Base interactions energy: -428.735 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.575 local terms energy: -162.702936 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -585.030829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.030829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676930 (E_RNA) where: Base-Base interactions energy: -422.787 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.057 local terms energy: -163.168617 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -580.249733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.249733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.604589 (E_RNA) where: Base-Base interactions energy: -420.309 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.001 local terms energy: -160.294652 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.728 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: 399 Temperature: 1.100000 Total energy: -557.664436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.664436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.226926 (E_RNA) where: Base-Base interactions energy: -407.272 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.005 local terms energy: -150.950332 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -562.311938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.311938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.633659 (E_RNA) where: Base-Base interactions energy: -409.174 where: short stacking energy: -156.146 Base-Backbone interact. energy: -0.034 local terms energy: -153.425667 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -564.396972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.396972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.838902 (E_RNA) where: Base-Base interactions energy: -403.271 where: short stacking energy: -161.580 Base-Backbone interact. energy: 0.028 local terms energy: -161.596224 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -559.026840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.026840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.533705 (E_RNA) where: Base-Base interactions energy: -398.733 where: short stacking energy: -150.397 Base-Backbone interact. energy: -0.009 local terms energy: -162.468103 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -541.252221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.252221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.027774 (E_RNA) where: Base-Base interactions energy: -396.260 where: short stacking energy: -152.695 Base-Backbone interact. energy: -0.002 local terms energy: -146.546208 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -514.505012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.505012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.011857 (E_RNA) where: Base-Base interactions energy: -375.438 where: short stacking energy: -138.718 Base-Backbone interact. energy: -0.002 local terms energy: -140.382068 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.507 (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: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -600.899394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.899394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.260074 (E_RNA) where: Base-Base interactions energy: -436.987 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.000 local terms energy: -164.572460 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -595.776456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.776456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.828367 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.000 local terms energy: -165.043084 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -585.564771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.564771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.699573 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.001 local terms energy: -157.816948 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -582.088624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.088624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.511792 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.040 local terms energy: -156.637577 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -51.303 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: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -575.083890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.083890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.384926 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.000 local terms energy: -156.828011 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -50.429 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -557.130121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.130121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.671498 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.005 local terms energy: -143.991065 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.541 (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: 400 Temperature: 1.200000 Total energy: -563.314654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.314654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.660070 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.002 local terms energy: -155.229773 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -549.659921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.659921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.157957 (E_RNA) where: Base-Base interactions energy: -403.395 where: short stacking energy: -153.155 Base-Backbone interact. energy: -0.014 local terms energy: -146.748518 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -540.840192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.840192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.561307 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.001 local terms energy: -135.031519 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -539.490784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.490784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.088723 (E_RNA) where: Base-Base interactions energy: -410.845 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.043 local terms energy: -129.200804 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -599.118742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.118742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.392144 (E_RNA) where: Base-Base interactions energy: -437.712 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.001 local terms energy: -161.678930 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -597.593425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.593425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.802436 (E_RNA) where: Base-Base interactions energy: -431.989 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.000 local terms energy: -165.813378 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -51.138 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: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -586.889165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.889165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.198237 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.328 local terms energy: -171.507925 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -50.814 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: 401 Temperature: 1.050000 Total energy: -577.864503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.864503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.131275 (E_RNA) where: Base-Base interactions energy: -423.496 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.004 local terms energy: -154.631239 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -49.355 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: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -578.019027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.019027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.441284 (E_RNA) where: Base-Base interactions energy: -422.181 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.005 local terms energy: -156.255648 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -564.253958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.253958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.536104 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.007 local terms energy: -147.018870 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -48.196 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: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -562.971435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.971435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.293139 (E_RNA) where: Base-Base interactions energy: -413.936 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.042 local terms energy: -149.332686 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -542.777304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.777304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.050982 (E_RNA) where: Base-Base interactions energy: -392.328 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.292 local terms energy: -151.168911 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -549.090109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.090109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.607094 (E_RNA) where: Base-Base interactions energy: -398.951 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.009 local terms energy: -150.647029 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -50.257 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: 401 Temperature: 1.350000 Total energy: -508.708490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.708490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.604082 (E_RNA) where: Base-Base interactions energy: -371.986 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.002 local terms energy: -139.337564 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -598.732313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.732313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.123276 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.001 local terms energy: -161.613574 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.532 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -591.969514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.276411 (E_RNA) where: Base-Base interactions energy: -427.938 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.042 local terms energy: -164.351392 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -573.570348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.570348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.938029 (E_RNA) where: Base-Base interactions energy: -420.930 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.045 local terms energy: -153.913897 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -579.722540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.722540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776083 (E_RNA) where: Base-Base interactions energy: -415.559 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.003 local terms energy: -164.699646 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -573.373135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.373135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.916174 (E_RNA) where: Base-Base interactions energy: -422.895 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.001 local terms energy: -151.020648 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -563.410776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.410776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.706993 (E_RNA) where: Base-Base interactions energy: -416.081 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.005 local terms energy: -147.620867 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -49.713 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: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -548.116272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.116272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.798375 (E_RNA) where: Base-Base interactions energy: -404.123 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.006 local terms energy: -144.668850 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -48.006 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: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -544.304062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.304062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.613166 (E_RNA) where: Base-Base interactions energy: -405.826 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.003 local terms energy: -138.783285 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -47.278 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: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -540.658153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.658153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.918220 (E_RNA) where: Base-Base interactions energy: -401.698 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.001 local terms energy: -139.218615 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -534.929556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.929556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.154277 (E_RNA) where: Base-Base interactions energy: -387.822 where: short stacking energy: -147.690 Base-Backbone interact. energy: -0.005 local terms energy: -147.952601 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -599.364945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.364945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.543687 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.001 local terms energy: -171.605989 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -52.489 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -587.439091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.439091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.509609 (E_RNA) where: Base-Base interactions energy: -428.742 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.001 local terms energy: -160.056937 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -593.383064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.383064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.522006 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.001 local terms energy: -164.682353 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -572.919543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.919543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.240656 (E_RNA) where: Base-Base interactions energy: -417.687 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.002 local terms energy: -155.551544 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -569.707037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.707037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.755928 (E_RNA) where: Base-Base interactions energy: -407.150 where: short stacking energy: -152.555 Base-Backbone interact. energy: -0.009 local terms energy: -162.597193 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -49.456 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: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -559.431841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.431841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.884282 (E_RNA) where: Base-Base interactions energy: -420.404 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.002 local terms energy: -139.478715 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -49.256 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: 403 Temperature: 1.200000 Total energy: -539.215742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.215742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.926129 (E_RNA) where: Base-Base interactions energy: -403.822 where: short stacking energy: -151.287 Base-Backbone interact. energy: -0.020 local terms energy: -136.084585 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -556.821274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.821274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.324062 (E_RNA) where: Base-Base interactions energy: -410.275 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.000 local terms energy: -147.048236 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -537.441202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.441202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.146118 (E_RNA) where: Base-Base interactions energy: -405.297 where: short stacking energy: -152.514 Base-Backbone interact. energy: -0.213 local terms energy: -132.636362 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -49.225 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: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -526.469025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.469025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.023068 (E_RNA) where: Base-Base interactions energy: -390.582 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.006 local terms energy: -136.435529 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -49.221 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: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -601.713057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.713057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.807521 (E_RNA) where: Base-Base interactions energy: -441.135 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.002 local terms energy: -160.670712 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -590.009888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.009888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.593352 (E_RNA) where: Base-Base interactions energy: -423.087 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.004 local terms energy: -167.502317 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -585.203308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.203308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.875064 (E_RNA) where: Base-Base interactions energy: -421.732 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.001 local terms energy: -164.142340 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -53.160 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -568.996749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.996749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.082929 (E_RNA) where: Base-Base interactions energy: -409.994 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.001 local terms energy: -159.088578 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -567.722155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.722155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.071526 (E_RNA) where: Base-Base interactions energy: -420.258 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.000 local terms energy: -147.813270 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.628 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: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -567.635620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.635620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767130 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.002 local terms energy: -162.299332 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -552.224797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.224797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.499611 (E_RNA) where: Base-Base interactions energy: -406.937 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.279 local terms energy: -145.283080 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -528.571681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.571681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.908205 (E_RNA) where: Base-Base interactions energy: -395.676 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.009 local terms energy: -133.222963 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -539.669262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.669262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.038283 (E_RNA) where: Base-Base interactions energy: -392.368 where: short stacking energy: -145.915 Base-Backbone interact. energy: -0.042 local terms energy: -147.628358 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -537.243743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.243743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.798271 (E_RNA) where: Base-Base interactions energy: -397.330 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.001 local terms energy: -140.657807 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -594.949538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.949538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.127556 (E_RNA) where: Base-Base interactions energy: -433.130 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.003 local terms energy: -161.994184 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -52.220 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -585.907705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.907705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.991069 (E_RNA) where: Base-Base interactions energy: -433.564 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.018 local terms energy: -152.409023 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -49.962 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -582.931784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.931784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.305696 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -163.482 Base-Backbone interact. energy: -0.291 local terms energy: -157.745108 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -48.755 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: 405 Temperature: 1.050000 Total energy: -577.387063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.387063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.555941 (E_RNA) where: Base-Base interactions energy: -418.236 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.002 local terms energy: -159.317736 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -565.322997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.322997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.566790 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.000 local terms energy: -150.478478 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -46.546 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: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -566.616842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.616842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.175070 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.001 local terms energy: -158.154478 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -50.385 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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -559.227217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.227217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.773790 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.000 local terms energy: -141.028134 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -536.877833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.877833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.426851 (E_RNA) where: Base-Base interactions energy: -397.591 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.008 local terms energy: -139.828417 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -48.115 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: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -527.689834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.689834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.487022 (E_RNA) where: Base-Base interactions energy: -373.854 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.004 local terms energy: -154.629383 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -537.933837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.933837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.466035 (E_RNA) where: Base-Base interactions energy: -388.950 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.001 local terms energy: -149.515265 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -49.521 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: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -603.152954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.152954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.227782 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -166.069 Base-Backbone interact. energy: 0.292 local terms energy: -169.293806 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -587.297689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.297689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.361934 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.044 local terms energy: -165.662673 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -51.718 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -576.472644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.472644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.756322 (E_RNA) where: Base-Base interactions energy: -425.134 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.003 local terms energy: -151.618862 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -48.729 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: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -578.769353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.115889 (E_RNA) where: Base-Base interactions energy: -408.441 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.001 local terms energy: -170.673967 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -564.830645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.227360 (E_RNA) where: Base-Base interactions energy: -410.866 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.240 local terms energy: -154.121034 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -48.798 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: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -554.163619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.163619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.607960 (E_RNA) where: Base-Base interactions energy: -404.350 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.013 local terms energy: -150.245195 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.334 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: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -538.013404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.013404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.660098 (E_RNA) where: Base-Base interactions energy: -407.032 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.003 local terms energy: -132.854253 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -547.652239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.652239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.043563 (E_RNA) where: Base-Base interactions energy: -405.482 where: short stacking energy: -152.876 Base-Backbone interact. energy: -0.004 local terms energy: -142.557673 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -530.595132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.595132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.753145 (E_RNA) where: Base-Base interactions energy: -401.848 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.001 local terms energy: -129.925633 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -525.583253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.583253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.962525 (E_RNA) where: Base-Base interactions energy: -385.563 where: short stacking energy: -139.643 Base-Backbone interact. energy: -0.001 local terms energy: -140.398294 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -46.046 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: 407 Temperature: 0.900000 Total energy: -603.759213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.759213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.932939 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.002 local terms energy: -169.697772 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -51.449 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: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -582.508364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.508364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.637747 (E_RNA) where: Base-Base interactions energy: -435.900 where: short stacking energy: -164.780 Base-Backbone interact. energy: 0.348 local terms energy: -147.492320 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -577.586245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.586245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.702446 (E_RNA) where: Base-Base interactions energy: -427.423 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.002 local terms energy: -150.277133 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -50.617 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: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -576.210267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.210267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.039580 (E_RNA) where: Base-Base interactions energy: -418.580 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.014 local terms energy: -158.445395 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -573.615635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.615635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.320296 (E_RNA) where: Base-Base interactions energy: -420.780 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.044 local terms energy: -153.495506 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -47.199 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: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -556.584065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.584065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.850714 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.011 local terms energy: -143.216238 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -532.816470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.816470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.029640 (E_RNA) where: Base-Base interactions energy: -404.067 where: short stacking energy: -150.742 Base-Backbone interact. energy: -0.004 local terms energy: -128.957773 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -47.151 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: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -545.767212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.767212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.331225 (E_RNA) where: Base-Base interactions energy: -393.482 where: short stacking energy: -145.080 Base-Backbone interact. energy: -0.008 local terms energy: -152.841340 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -544.118019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.118019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.556481 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -149.403 Base-Backbone interact. energy: -0.008 local terms energy: -144.450546 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -530.676641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.676641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.844224 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.001 local terms energy: -138.327295 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -602.847919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.847919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.865921 (E_RNA) where: Base-Base interactions energy: -431.987 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.001 local terms energy: -170.877939 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -50.828 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: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -595.215004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.215004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.662226 (E_RNA) where: Base-Base interactions energy: -432.767 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.004 local terms energy: -162.891234 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -51.193 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -585.353228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.353228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.396742 (E_RNA) where: Base-Base interactions energy: -424.387 where: short stacking energy: -161.424 Base-Backbone interact. energy: -0.001 local terms energy: -161.008476 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -47.616 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: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -575.279020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.279020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.335905 (E_RNA) where: Base-Base interactions energy: -428.587 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.005 local terms energy: -146.743486 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.771 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: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -560.876060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.876060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.271154 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -157.899 Base-Backbone interact. energy: 0.075 local terms energy: -146.048265 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -571.333645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.333645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.647485 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.002 local terms energy: -153.464431 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -543.353926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.353926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.804083 (E_RNA) where: Base-Base interactions energy: -401.702 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.003 local terms energy: -142.098567 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -50.485 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: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -526.149979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.149979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.597867 (E_RNA) where: Base-Base interactions energy: -393.658 where: short stacking energy: -149.816 Base-Backbone interact. energy: -0.014 local terms energy: -132.925851 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -531.383503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.383503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.551354 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.157 local terms energy: -139.390682 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -522.651432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.651432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.222237 (E_RNA) where: Base-Base interactions energy: -396.125 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.017 local terms energy: -128.062621 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -603.320111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.320111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.610107 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.002 local terms energy: -168.888510 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -51.157 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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -588.063197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.063197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.462321 (E_RNA) where: Base-Base interactions energy: -423.948 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.156 local terms energy: -164.357983 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -584.982861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.982861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.173221 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.001 local terms energy: -154.286583 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -574.243034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.243034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.816755 (E_RNA) where: Base-Base interactions energy: -419.516 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.001 local terms energy: -155.299963 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -50.783 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: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -567.457305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.457305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.630528 (E_RNA) where: Base-Base interactions energy: -414.971 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.001 local terms energy: -152.657895 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -568.308298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.308298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.473207 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.001 local terms energy: -147.155126 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -48.242 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: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -555.291186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.291186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.723355 (E_RNA) where: Base-Base interactions energy: -411.856 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.001 local terms energy: -143.866496 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -540.728066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.728066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.088322 (E_RNA) where: Base-Base interactions energy: -404.660 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.044 local terms energy: -137.326562 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.360 (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: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -547.530032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.530032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.985078 (E_RNA) where: Base-Base interactions energy: -400.246 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.001 local terms energy: -147.737645 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -528.797695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.797695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.184185 (E_RNA) where: Base-Base interactions energy: -400.427 where: short stacking energy: -154.373 Base-Backbone interact. energy: 0.740 local terms energy: -132.993570 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -602.856937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.856937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.034991 (E_RNA) where: Base-Base interactions energy: -434.201 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.000 local terms energy: -168.833447 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.830 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: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -584.790444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.790444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.928043 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -162.821 Base-Backbone interact. energy: 0.137 local terms energy: -160.874557 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -593.457525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.457525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.656558 (E_RNA) where: Base-Base interactions energy: -427.948 where: short stacking energy: -169.002 Base-Backbone interact. energy: -0.165 local terms energy: -165.544078 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -50.142 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: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -575.074677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.074677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.286269 (E_RNA) where: Base-Base interactions energy: -419.400 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.002 local terms energy: -155.884590 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.027 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: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -573.219771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.219771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.459705 (E_RNA) where: Base-Base interactions energy: -417.376 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.001 local terms energy: -156.107618 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.240 (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: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -546.057006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.057006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.429155 (E_RNA) where: Base-Base interactions energy: -398.439 where: short stacking energy: -147.573 Base-Backbone interact. energy: -0.309 local terms energy: -147.681778 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -567.050569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.050569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.548326 (E_RNA) where: Base-Base interactions energy: -414.485 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.005 local terms energy: -153.058666 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -567.046235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.046235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.180012 (E_RNA) where: Base-Base interactions energy: -405.630 where: short stacking energy: -153.041 Base-Backbone interact. energy: -0.007 local terms energy: -161.542969 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -51.020 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: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -529.388349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.388349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.742429 (E_RNA) where: Base-Base interactions energy: -392.530 where: short stacking energy: -146.888 Base-Backbone interact. energy: -0.003 local terms energy: -137.209271 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -541.283295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.283295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.488586 (E_RNA) where: Base-Base interactions energy: -401.206 where: short stacking energy: -151.245 Base-Backbone interact. energy: -0.591 local terms energy: -139.690761 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -48.102 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: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -595.115051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.115051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.480247 (E_RNA) where: Base-Base interactions energy: -434.472 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.041 local terms energy: -160.967427 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -581.828670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.828670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.047422 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.002 local terms energy: -158.748254 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -50.170 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: 411 Temperature: 1.000000 Total energy: -582.282296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.282296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.432195 (E_RNA) where: Base-Base interactions energy: -432.757 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.000 local terms energy: -150.764723 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -577.730019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.863706 (E_RNA) where: Base-Base interactions energy: -418.278 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.125 local terms energy: -159.593573 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -563.229111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.229111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.992861 (E_RNA) where: Base-Base interactions energy: -401.699 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.001 local terms energy: -162.292549 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -562.756209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.756209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.210861 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.003 local terms energy: -148.800436 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -556.461971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.461971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.555613 (E_RNA) where: Base-Base interactions energy: -422.886 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.002 local terms energy: -133.667892 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -46.559 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: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -545.485892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.485892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.454000 (E_RNA) where: Base-Base interactions energy: -398.467 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.002 local terms energy: -147.985178 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -528.233058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.233058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.042977 (E_RNA) where: Base-Base interactions energy: -382.515 where: short stacking energy: -137.872 Base-Backbone interact. energy: -0.259 local terms energy: -146.268424 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -46.936 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: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -538.824407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.824407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.359404 (E_RNA) where: Base-Base interactions energy: -396.466 where: short stacking energy: -148.161 Base-Backbone interact. energy: -0.001 local terms energy: -142.892856 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -50.424 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: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -598.678093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.678093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.734050 (E_RNA) where: Base-Base interactions energy: -434.301 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.001 local terms energy: -164.432639 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.239 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: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -591.747067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.747067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.874611 (E_RNA) where: Base-Base interactions energy: -421.421 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.157 local terms energy: -170.296684 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -51.831 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -596.225016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.225016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.067240 (E_RNA) where: Base-Base interactions energy: -421.537 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.002 local terms energy: -177.006714 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -570.100107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.100107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.369706 (E_RNA) where: Base-Base interactions energy: -420.244 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.001 local terms energy: -151.010031 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -574.872144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.872144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.445516 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.005 local terms energy: -154.520453 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -562.500411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.500411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.150114 (E_RNA) where: Base-Base interactions energy: -405.976 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.003 local terms energy: -157.171384 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -554.111775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.111775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.465811 (E_RNA) where: Base-Base interactions energy: -407.532 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.006 local terms energy: -147.484065 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -537.345528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.345528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.154428 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.005 local terms energy: -135.224650 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -553.518687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.518687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.101083 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.006 local terms energy: -152.493975 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -517.767962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.767962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.990756 (E_RNA) where: Base-Base interactions energy: -383.723 where: short stacking energy: -145.335 Base-Backbone interact. energy: -0.059 local terms energy: -135.208825 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -45.988 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -597.299484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.299484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.386255 (E_RNA) where: Base-Base interactions energy: -427.923 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.041 local terms energy: -169.422222 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -592.204102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.204102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.256150 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.001 local terms energy: -161.819936 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -589.965735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.965735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.503910 (E_RNA) where: Base-Base interactions energy: -433.048 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.001 local terms energy: -157.674551 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -570.487061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.487061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.619677 (E_RNA) where: Base-Base interactions energy: -414.924 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.001 local terms energy: -155.694595 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -580.119908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.119908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.465491 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.002 local terms energy: -166.625740 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -551.157758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.157758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.431690 (E_RNA) where: Base-Base interactions energy: -415.377 where: short stacking energy: -154.644 Base-Backbone interact. energy: -0.002 local terms energy: -140.193968 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -559.364456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.364456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.984977 (E_RNA) where: Base-Base interactions energy: -407.294 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.003 local terms energy: -152.687758 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -48.801 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: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -538.014187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.014187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.341562 (E_RNA) where: Base-Base interactions energy: -399.010 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.004 local terms energy: -139.327339 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -47.233 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: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -479.843711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.843711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.604792 (E_RNA) where: Base-Base interactions energy: -346.315 where: short stacking energy: -129.098 Base-Backbone interact. energy: -0.313 local terms energy: -137.976438 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -509.515972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.515972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.706253 (E_RNA) where: Base-Base interactions energy: -381.698 where: short stacking energy: -142.214 Base-Backbone interact. energy: -0.297 local terms energy: -128.710561 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -602.529121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.529121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.658231 (E_RNA) where: Base-Base interactions energy: -434.275 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.002 local terms energy: -168.381288 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -596.368937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.368937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.952234 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.001 local terms energy: -169.674860 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -49.213 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: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -581.203894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.203894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.312458 (E_RNA) where: Base-Base interactions energy: -421.233 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.001 local terms energy: -160.078611 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -578.015899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.015899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.420075 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.005 local terms energy: -161.455627 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -53.437 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -569.972034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.972034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.192751 (E_RNA) where: Base-Base interactions energy: -411.632 where: short stacking energy: -157.687 Base-Backbone interact. energy: 0.217 local terms energy: -160.181573 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -561.576345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.576345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.856262 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.006 local terms energy: -149.635183 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -559.885490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.885490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.134611 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.001 local terms energy: -145.088003 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -46.907 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: 414 Temperature: 1.250000 Total energy: -548.152512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.152512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.356863 (E_RNA) where: Base-Base interactions energy: -403.009 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.002 local terms energy: -145.345735 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -49.750 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: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -527.524877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.524877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.088079 (E_RNA) where: Base-Base interactions energy: -391.128 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.160 local terms energy: -136.799493 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -518.110186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.110186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.427637 (E_RNA) where: Base-Base interactions energy: -381.934 where: short stacking energy: -138.665 Base-Backbone interact. energy: -0.085 local terms energy: -136.408550 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -42.318 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: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -602.790638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.790638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.946566 (E_RNA) where: Base-Base interactions energy: -432.665 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.238 local terms energy: -170.043055 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -589.130951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.130951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.697581 (E_RNA) where: Base-Base interactions energy: -424.218 where: short stacking energy: -167.465 Base-Backbone interact. energy: -0.001 local terms energy: -165.511441 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.567 (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: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -588.853749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.853749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.340844 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.291 local terms energy: -162.569855 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -51.178 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: 415 Temperature: 1.050000 Total energy: -582.295769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.295769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.745126 (E_RNA) where: Base-Base interactions energy: -415.555 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.000 local terms energy: -167.189727 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -567.260920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.260920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.380429 (E_RNA) where: Base-Base interactions energy: -410.979 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.002 local terms energy: -157.528052 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -573.838546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.838546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.952558 (E_RNA) where: Base-Base interactions energy: -422.223 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.012 local terms energy: -151.716979 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -48.575 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: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -562.720152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.720152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.908588 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.006 local terms energy: -152.122851 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -50.797 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: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -554.186269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.860518 (E_RNA) where: Base-Base interactions energy: -406.064 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.002 local terms energy: -148.794320 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -549.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.065659 (E_RNA) where: Base-Base interactions energy: -415.712 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.002 local terms energy: -134.351204 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -47.017 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: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -539.899195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.899195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.660090 (E_RNA) where: Base-Base interactions energy: -394.139 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.002 local terms energy: -146.518838 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -51.078 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: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -602.103300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.103300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.494432 (E_RNA) where: Base-Base interactions energy: -435.207 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.001 local terms energy: -167.287180 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -591.378622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.378622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.616908 (E_RNA) where: Base-Base interactions energy: -431.341 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.001 local terms energy: -160.275711 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -583.230261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.230261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.703503 (E_RNA) where: Base-Base interactions energy: -427.542 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.003 local terms energy: -157.105207 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -591.763879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.763879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.120901 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.001 local terms energy: -164.084250 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -565.872403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.872403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.072644 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.041 local terms energy: -164.085332 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -568.433163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.433163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.928471 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.002 local terms energy: -157.595849 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -554.614712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.614712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.780970 (E_RNA) where: Base-Base interactions energy: -409.819 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.002 local terms energy: -144.960352 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -549.921083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.921083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.050133 (E_RNA) where: Base-Base interactions energy: -409.567 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.044 local terms energy: -140.439658 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -547.230194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.230194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.522810 (E_RNA) where: Base-Base interactions energy: -402.706 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.131 local terms energy: -144.685884 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -48.545 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: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -515.881075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.881075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.156521 (E_RNA) where: Base-Base interactions energy: -371.093 where: short stacking energy: -135.649 Base-Backbone interact. energy: -0.010 local terms energy: -145.053468 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -600.122740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.264561 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.041 local terms energy: -175.738518 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -586.952653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.952653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.673227 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.005 local terms energy: -161.137299 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -589.746613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.746613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.302223 (E_RNA) where: Base-Base interactions energy: -429.344 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.015 local terms energy: -160.942659 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -576.732151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.732151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.444274 (E_RNA) where: Base-Base interactions energy: -414.690 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.001 local terms energy: -162.753429 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -580.382091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.382091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.597402 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.001 local terms energy: -154.324436 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -565.164529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.164529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.563621 (E_RNA) where: Base-Base interactions energy: -421.638 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.125 local terms energy: -143.800109 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -563.130272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.130272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.348223 (E_RNA) where: Base-Base interactions energy: -415.719 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.000 local terms energy: -147.629378 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -539.018814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.018814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.306971 (E_RNA) where: Base-Base interactions energy: -405.187 where: short stacking energy: -151.101 Base-Backbone interact. energy: -0.002 local terms energy: -134.118715 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -48.202 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: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -537.143125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.143125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.393404 (E_RNA) where: Base-Base interactions energy: -399.866 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.002 local terms energy: -137.525937 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -12.096 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -46.079 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: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -505.020910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.020910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.233934 (E_RNA) where: Base-Base interactions energy: -380.845 where: short stacking energy: -146.040 Base-Backbone interact. energy: -0.008 local terms energy: -124.381178 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -45.518 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: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -593.673756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.673756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.947333 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.002 local terms energy: -161.467234 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -48.737 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: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -583.657107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.657107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.973720 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.003 local terms energy: -158.319041 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -48.239 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -587.308825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.308825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.481212 (E_RNA) where: Base-Base interactions energy: -433.323 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.123 local terms energy: -154.035434 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -575.767829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.767829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.285517 (E_RNA) where: Base-Base interactions energy: -420.818 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.002 local terms energy: -155.465742 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -572.648014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.648014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.841589 (E_RNA) where: Base-Base interactions energy: -420.035 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.004 local terms energy: -152.802474 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -575.960169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.960169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.363493 (E_RNA) where: Base-Base interactions energy: -405.333 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.001 local terms energy: -171.029984 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -558.407217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.407217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.697575 (E_RNA) where: Base-Base interactions energy: -405.806 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.001 local terms energy: -152.890580 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -50.799 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: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -546.269886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.269886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.798903 (E_RNA) where: Base-Base interactions energy: -391.090 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.001 local terms energy: -155.993599 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -549.907457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.907457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.192486 (E_RNA) where: Base-Base interactions energy: -397.305 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.212 local terms energy: -152.675584 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -49.832 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: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -538.098887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.098887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.371776 (E_RNA) where: Base-Base interactions energy: -394.004 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.007 local terms energy: -144.873783 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -598.202529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.202529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.505823 (E_RNA) where: Base-Base interactions energy: -436.351 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.001 local terms energy: -162.153543 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -49.512 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: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -596.355013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.355013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.679905 (E_RNA) where: Base-Base interactions energy: -425.605 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.006 local terms energy: -171.068103 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -52.274 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -577.032857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.032857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.204038 (E_RNA) where: Base-Base interactions energy: -424.288 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.001 local terms energy: -153.685376 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -571.467146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.467146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.912012 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.001 local terms energy: -157.781850 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -573.111858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.111858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.238337 (E_RNA) where: Base-Base interactions energy: -415.534 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.159 local terms energy: -157.546025 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.578 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: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -573.442371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.442371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.515962 (E_RNA) where: Base-Base interactions energy: -430.483 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.008 local terms energy: -143.024007 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -49.556 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: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -553.164084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.164084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.775642 (E_RNA) where: Base-Base interactions energy: -404.864 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.006 local terms energy: -148.905299 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -552.926674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.926674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.027637 (E_RNA) where: Base-Base interactions energy: -403.698 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.003 local terms energy: -150.326311 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -535.563339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.563339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.206513 (E_RNA) where: Base-Base interactions energy: -399.578 where: short stacking energy: -153.148 Base-Backbone interact. energy: 3.367 local terms energy: -139.995645 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -508.515006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.515006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.934003 (E_RNA) where: Base-Base interactions energy: -382.017 where: short stacking energy: -144.178 Base-Backbone interact. energy: -0.592 local terms energy: -126.704193 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -597.676410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.676410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.872483 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.000 local terms energy: -166.288719 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -589.565072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.565072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.565072 (E_RNA) where: Base-Base interactions energy: -426.172 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.009 local terms energy: -163.383936 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -581.370110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.370110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.409460 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.001 local terms energy: -157.035695 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -49.588 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: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -573.101221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.101221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.329569 (E_RNA) where: Base-Base interactions energy: -416.942 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.199 local terms energy: -156.407038 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -576.823577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.823577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.110122 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.010 local terms energy: -152.985023 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -48.002 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: 420 Temperature: 1.150000 Total energy: -551.908417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.908417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.298664 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.003 local terms energy: -139.256824 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -562.464467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.464467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.755062 (E_RNA) where: Base-Base interactions energy: -408.013 where: short stacking energy: -157.439 Base-Backbone interact. energy: -1.315 local terms energy: -153.427177 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -547.111809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.111809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.654123 (E_RNA) where: Base-Base interactions energy: -407.761 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.002 local terms energy: -139.891297 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -531.027978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.027978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.830306 (E_RNA) where: Base-Base interactions energy: -394.050 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.004 local terms energy: -137.776110 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -47.289 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: 420 Temperature: 1.350000 Total energy: -544.177596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.177596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.194940 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.001 local terms energy: -137.642552 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -607.275945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.275945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.349672 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.000 local terms energy: -172.431648 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -52.198 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: 421 Temperature: 0.950000 Total energy: -589.420787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.420787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.613859 (E_RNA) where: Base-Base interactions energy: -421.892 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.576 local terms energy: -167.830472 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -589.830512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.830512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.943877 (E_RNA) where: Base-Base interactions energy: -425.799 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.020 local terms energy: -164.124806 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -584.102991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.102991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390954 (E_RNA) where: Base-Base interactions energy: -428.741 where: short stacking energy: -160.242 Base-Backbone interact. energy: 1.182 local terms energy: -156.831774 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -47.985 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: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -561.146480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.146480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.309466 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.617 local terms energy: -142.188100 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -564.455564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.455564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.686404 (E_RNA) where: Base-Base interactions energy: -413.598 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.165 local terms energy: -150.923884 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.345 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: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -552.851212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.851212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.618740 (E_RNA) where: Base-Base interactions energy: -408.153 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.001 local terms energy: -145.464039 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -550.719848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.719848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.233443 (E_RNA) where: Base-Base interactions energy: -401.387 where: short stacking energy: -150.538 Base-Backbone interact. energy: -0.019 local terms energy: -152.075202 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -540.360333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.360333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.471158 (E_RNA) where: Base-Base interactions energy: -397.698 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.009 local terms energy: -142.764734 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -47.540 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: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -535.513548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.513548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.041534 (E_RNA) where: Base-Base interactions energy: -407.157 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.011 local terms energy: -128.874076 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -48.620 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: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -595.354213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.354213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.588521 (E_RNA) where: Base-Base interactions energy: -435.244 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.280 local terms energy: -160.064132 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -587.222342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.222342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425227 (E_RNA) where: Base-Base interactions energy: -425.872 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.002 local terms energy: -164.188522 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.638 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -590.555012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.555012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.706211 (E_RNA) where: Base-Base interactions energy: -428.420 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.004 local terms energy: -162.282964 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -577.077989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.077989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.423751 (E_RNA) where: Base-Base interactions energy: -418.699 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.648 local terms energy: -158.076301 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -50.692 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: 422 Temperature: 1.100000 Total energy: -555.859988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.859988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.407911 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.006 local terms energy: -142.459796 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -47.601 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: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -581.674379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.674379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.936468 (E_RNA) where: Base-Base interactions energy: -420.283 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.122 local terms energy: -162.246380 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -563.995354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.995354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.171215 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.004 local terms energy: -157.463425 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -552.231894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.231894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.712509 (E_RNA) where: Base-Base interactions energy: -407.225 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.028 local terms energy: -145.584431 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -542.899008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.899008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.245667 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -147.869 Base-Backbone interact. energy: -0.575 local terms energy: -145.922452 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -521.840624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.840624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.324259 (E_RNA) where: Base-Base interactions energy: -381.076 where: short stacking energy: -145.239 Base-Backbone interact. energy: -0.002 local terms energy: -141.246547 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -599.037782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.037782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.486179 (E_RNA) where: Base-Base interactions energy: -430.883 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.279 local terms energy: -168.323761 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -51.324 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: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -589.547729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.547729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.700442 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.003 local terms energy: -163.223018 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -585.326833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.326833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.582931 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.002 local terms energy: -157.840634 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.256 (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: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -581.816027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.816027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.056582 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.578 local terms energy: -157.110582 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -47.673 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: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -572.128688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.128688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.542301 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.006 local terms energy: -152.101977 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -556.490489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.490489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.629115 (E_RNA) where: Base-Base interactions energy: -405.865 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.001 local terms energy: -150.762836 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -550.748392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.748392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.086364 (E_RNA) where: Base-Base interactions energy: -394.175 where: short stacking energy: -152.457 Base-Backbone interact. energy: -0.032 local terms energy: -157.879653 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -547.900915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.900915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.281135 (E_RNA) where: Base-Base interactions energy: -406.562 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.002 local terms energy: -141.716941 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -46.802 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: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -543.440588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.440588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.679275 (E_RNA) where: Base-Base interactions energy: -410.295 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.004 local terms energy: -133.380121 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -48.512 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -520.244626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.244626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.120328 (E_RNA) where: Base-Base interactions energy: -392.027 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.003 local terms energy: -131.559694 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -597.499371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.499371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.505361 (E_RNA) where: Base-Base interactions energy: -431.746 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.570 local terms energy: -165.189586 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -589.920511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.277274 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.518 local terms energy: -167.391067 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -590.649749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.649749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.714246 (E_RNA) where: Base-Base interactions energy: -430.474 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.000 local terms energy: -160.239643 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.226 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: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -577.740179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.740179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.981813 (E_RNA) where: Base-Base interactions energy: -418.750 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.004 local terms energy: -159.228370 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -572.242561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.242561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.726868 (E_RNA) where: Base-Base interactions energy: -419.548 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.361 local terms energy: -152.818653 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -568.554127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.554127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.997855 (E_RNA) where: Base-Base interactions energy: -417.138 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.126 local terms energy: -151.734476 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -50.136 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: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -553.593018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.593018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.865840 (E_RNA) where: Base-Base interactions energy: -402.147 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.001 local terms energy: -151.717689 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -49.751 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: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -547.086766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.086766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.365356 (E_RNA) where: Base-Base interactions energy: -407.573 where: short stacking energy: -153.435 Base-Backbone interact. energy: -0.001 local terms energy: -139.791097 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -48.158 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: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -545.722760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.722760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.409537 (E_RNA) where: Base-Base interactions energy: -391.086 where: short stacking energy: -148.302 Base-Backbone interact. energy: -0.006 local terms energy: -157.317433 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -522.998242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.998242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.485856 (E_RNA) where: Base-Base interactions energy: -388.815 where: short stacking energy: -144.024 Base-Backbone interact. energy: -0.004 local terms energy: -135.089488 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -603.491769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.491769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.779539 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.000 local terms energy: -180.020315 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -596.532243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.532243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.626714 (E_RNA) where: Base-Base interactions energy: -432.519 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.001 local terms energy: -164.106822 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -52.153 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: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -583.043402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.043402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.390542 (E_RNA) where: Base-Base interactions energy: -420.950 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.001 local terms energy: -162.440138 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -50.916 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: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -575.947823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.947823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.208728 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.009 local terms energy: -154.127851 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.116 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: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -561.855810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.855810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.060622 (E_RNA) where: Base-Base interactions energy: -406.992 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.090 local terms energy: -154.978790 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.366 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -560.670491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.670491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.763850 (E_RNA) where: Base-Base interactions energy: -420.366 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.002 local terms energy: -140.396124 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -47.981 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: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -552.341551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.341551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.766136 (E_RNA) where: Base-Base interactions energy: -398.704 where: short stacking energy: -150.697 Base-Backbone interact. energy: -0.013 local terms energy: -154.048358 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -556.714444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.714444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.676319 (E_RNA) where: Base-Base interactions energy: -399.743 where: short stacking energy: -154.239 Base-Backbone interact. energy: -0.001 local terms energy: -157.932453 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -530.852262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.852262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.112118 (E_RNA) where: Base-Base interactions energy: -408.222 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.003 local terms energy: -122.887186 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -10.034 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -539.171859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.171859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.591680 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -146.256 Base-Backbone interact. energy: 0.868 local terms energy: -143.830137 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -604.832483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.832483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.488246 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.043 local terms energy: -175.946165 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -584.982284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.982284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.176606 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.004 local terms energy: -168.462154 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -48.839 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: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -581.699908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.699908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.017486 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.014 local terms energy: -159.097269 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.626 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: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -587.960257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.960257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.221718 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.001 local terms energy: -158.705882 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -51.497 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: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -565.859320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.859320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.218755 (E_RNA) where: Base-Base interactions energy: -412.193 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.033 local terms energy: -153.993519 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -557.748946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.748946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.040037 (E_RNA) where: Base-Base interactions energy: -411.515 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.005 local terms energy: -146.520714 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -48.919 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: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -561.092916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.092916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.833917 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -165.601 Base-Backbone interact. energy: 0.195 local terms energy: -148.706089 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -547.689144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.689144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.943669 (E_RNA) where: Base-Base interactions energy: -405.406 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.003 local terms energy: -142.534921 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -515.331142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.331142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.764623 (E_RNA) where: Base-Base interactions energy: -385.822 where: short stacking energy: -145.467 Base-Backbone interact. energy: -0.002 local terms energy: -129.940240 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -45.585 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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -534.188948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.188948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.582076 (E_RNA) where: Base-Base interactions energy: -388.772 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.001 local terms energy: -145.809356 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -50.289 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: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -596.962172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.962172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.225918 (E_RNA) where: Base-Base interactions energy: -432.484 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.002 local terms energy: -164.740682 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -596.899279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.899279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.152395 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.002 local terms energy: -168.638387 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -53.425 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -579.689046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.689046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.811839 (E_RNA) where: Base-Base interactions energy: -435.661 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.003 local terms energy: -144.148328 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -573.465960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.465960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.734716 (E_RNA) where: Base-Base interactions energy: -422.712 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.050 local terms energy: -150.972782 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -568.052838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.052838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.347656 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.001 local terms energy: -148.038510 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.288 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: 427 Temperature: 1.150000 Total energy: -569.393894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.393894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.717515 (E_RNA) where: Base-Base interactions energy: -414.504 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.001 local terms energy: -155.212768 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -53.741 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: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -553.300280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.300280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.107560 (E_RNA) where: Base-Base interactions energy: -412.107 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.009 local terms energy: -143.080304 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -570.542208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.542208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.872597 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.003 local terms energy: -159.707796 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -525.213702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.213702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.608409 (E_RNA) where: Base-Base interactions energy: -393.559 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.002 local terms energy: -133.147703 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -551.299417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.299417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.643961 (E_RNA) where: Base-Base interactions energy: -418.712 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.216 local terms energy: -132.716794 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -599.817375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.817375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.037046 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.001 local terms energy: -167.643671 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -48.617 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: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -594.992302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.992302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.180311 (E_RNA) where: Base-Base interactions energy: -438.726 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.005 local terms energy: -160.476869 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -578.635176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.635176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.727108 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.002 local terms energy: -152.580073 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -577.714878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.714878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.078618 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.041 local terms energy: -160.021608 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -50.314 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: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -572.944584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.944584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.260641 (E_RNA) where: Base-Base interactions energy: -422.053 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.000 local terms energy: -151.206904 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -560.316082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.316082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824493 (E_RNA) where: Base-Base interactions energy: -414.124 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.002 local terms energy: -146.698826 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -547.875557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.875557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.356923 (E_RNA) where: Base-Base interactions energy: -405.247 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.008 local terms energy: -143.102354 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -49.305 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: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -556.498830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.498830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.716467 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.242 local terms energy: -141.935640 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -540.227036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.227036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.580398 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.019 local terms energy: -139.887810 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -526.109664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.109664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.619970 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -144.686 Base-Backbone interact. energy: -0.003 local terms energy: -133.758455 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -47.220 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: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -585.140389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.140389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.422943 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.002 local terms energy: -159.512733 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -588.273473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.273473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.422033 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.001 local terms energy: -163.127925 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -51.479 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: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -573.330033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.330033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.546372 (E_RNA) where: Base-Base interactions energy: -419.256 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.589 local terms energy: -153.701534 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -49.283 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: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -576.289827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.289827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.454865 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.290 local terms energy: -159.014677 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -47.554 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: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -564.251954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.251954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.418305 (E_RNA) where: Base-Base interactions energy: -405.850 where: short stacking energy: -154.305 Base-Backbone interact. energy: 0.078 local terms energy: -158.646041 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -566.984730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.984730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.753663 (E_RNA) where: Base-Base interactions energy: -407.758 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.021 local terms energy: -159.974172 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -561.003999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.003999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.387316 (E_RNA) where: Base-Base interactions energy: -402.009 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.165 local terms energy: -159.213383 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -556.401987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.401987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.229178 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.007 local terms energy: -144.844444 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -545.876521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.876521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.416062 (E_RNA) where: Base-Base interactions energy: -397.581 where: short stacking energy: -151.216 Base-Backbone interact. energy: -0.001 local terms energy: -149.996495 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -524.689756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.689756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.253067 (E_RNA) where: Base-Base interactions energy: -387.648 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.001 local terms energy: -137.910114 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -593.472596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.472596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.623163 (E_RNA) where: Base-Base interactions energy: -436.207 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.000 local terms energy: -157.416100 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -591.323252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.323252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.426288 (E_RNA) where: Base-Base interactions energy: -425.990 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.005 local terms energy: -165.431284 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -590.119624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.119624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.244323 (E_RNA) where: Base-Base interactions energy: -433.402 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.001 local terms energy: -156.841081 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -50.147 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: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -576.776161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.776161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272417 (E_RNA) where: Base-Base interactions energy: -415.495 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.001 local terms energy: -161.776898 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -570.807861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.807861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.282368 (E_RNA) where: Base-Base interactions energy: -414.077 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.001 local terms energy: -157.204326 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -563.584310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.584310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.484127 (E_RNA) where: Base-Base interactions energy: -410.600 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.001 local terms energy: -153.883325 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -552.082419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.082419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.878754 (E_RNA) where: Base-Base interactions energy: -403.772 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.043 local terms energy: -149.151666 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -556.257395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.257395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.868604 (E_RNA) where: Base-Base interactions energy: -400.118 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.002 local terms energy: -157.748578 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -530.023181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.023181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.488412 (E_RNA) where: Base-Base interactions energy: -388.164 where: short stacking energy: -144.848 Base-Backbone interact. energy: -0.000 local terms energy: -142.323709 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -522.612836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.612836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.194702 (E_RNA) where: Base-Base interactions energy: -398.417 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.051 local terms energy: -124.726269 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -596.626073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.626073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.950497 (E_RNA) where: Base-Base interactions energy: -424.958 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.000 local terms energy: -171.992444 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -589.304119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.304119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.526684 (E_RNA) where: Base-Base interactions energy: -425.790 where: short stacking energy: -165.438 Base-Backbone interact. energy: -0.001 local terms energy: -163.735958 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -581.494290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.494290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.771389 (E_RNA) where: Base-Base interactions energy: -420.191 where: short stacking energy: -167.079 Base-Backbone interact. energy: 0.093 local terms energy: -161.673122 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -51.271 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: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -584.515404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.515404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.573567 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.003 local terms energy: -159.059060 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -51.811 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: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -575.863872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.863872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.207290 (E_RNA) where: Base-Base interactions energy: -419.547 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.042 local terms energy: -156.619000 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -50.862 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: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -568.681924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.681924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.889066 (E_RNA) where: Base-Base interactions energy: -409.362 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.227 local terms energy: -159.797094 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -556.732255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.732255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.806909 (E_RNA) where: Base-Base interactions energy: -408.209 where: short stacking energy: -152.906 Base-Backbone interact. energy: -0.024 local terms energy: -148.573931 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -52.303 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -554.825627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.825627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.322522 (E_RNA) where: Base-Base interactions energy: -402.628 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.006 local terms energy: -152.688839 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -546.836347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.836347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.269135 (E_RNA) where: Base-Base interactions energy: -396.647 where: short stacking energy: -150.646 Base-Backbone interact. energy: -0.015 local terms energy: -150.606692 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -525.564992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.564992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.972781 (E_RNA) where: Base-Base interactions energy: -389.700 where: short stacking energy: -146.045 Base-Backbone interact. energy: -0.002 local terms energy: -136.617265 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -589.003462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.003462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.172865 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.295 local terms energy: -154.809228 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -591.753474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.753474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011336 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.156 local terms energy: -164.045636 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -588.347181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.347181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.650850 (E_RNA) where: Base-Base interactions energy: -427.605 where: short stacking energy: -161.320 Base-Backbone interact. energy: -0.002 local terms energy: -161.044549 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -569.910553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.910553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.162958 (E_RNA) where: Base-Base interactions energy: -414.258 where: short stacking energy: -159.600 Base-Backbone interact. energy: 2.325 local terms energy: -158.692007 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -573.500713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.500713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.985100 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.355 local terms energy: -157.300783 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -570.500836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.500836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.741610 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.007 local terms energy: -162.126200 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -571.203597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.203597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.856683 (E_RNA) where: Base-Base interactions energy: -406.556 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.001 local terms energy: -165.299413 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -547.862989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.862989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.258213 (E_RNA) where: Base-Base interactions energy: -403.506 where: short stacking energy: -151.268 Base-Backbone interact. energy: -0.007 local terms energy: -144.745162 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -529.976202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.976202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.835581 (E_RNA) where: Base-Base interactions energy: -390.944 where: short stacking energy: -148.749 Base-Backbone interact. energy: -0.001 local terms energy: -141.475493 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -541.124873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.124873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.392660 (E_RNA) where: Base-Base interactions energy: -390.193 where: short stacking energy: -149.459 Base-Backbone interact. energy: -0.041 local terms energy: -151.158936 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -598.713349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.713349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.793140 (E_RNA) where: Base-Base interactions energy: -432.680 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.003 local terms energy: -166.110625 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -599.678987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.678987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.727181 (E_RNA) where: Base-Base interactions energy: -439.553 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.123 local terms energy: -160.051424 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -594.183582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.183582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.430882 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.004 local terms energy: -159.762893 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -576.454237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.454237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.754694 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.575 local terms energy: -157.651603 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.300 (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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -563.370877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.370877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.832962 (E_RNA) where: Base-Base interactions energy: -409.171 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.004 local terms energy: -154.983907 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -560.689644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.689644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.075313 (E_RNA) where: Base-Base interactions energy: -401.225 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.005 local terms energy: -159.845624 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -561.033168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.033168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.160873 (E_RNA) where: Base-Base interactions energy: -408.974 where: short stacking energy: -151.111 Base-Backbone interact. energy: -0.007 local terms energy: -152.399932 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.128 (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: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -557.939079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.939079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.133515 (E_RNA) where: Base-Base interactions energy: -404.416 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.157 local terms energy: -153.561280 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -536.633231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.633231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.135636 (E_RNA) where: Base-Base interactions energy: -389.967 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.240 local terms energy: -148.298660 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -530.299594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.299594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.622176 (E_RNA) where: Base-Base interactions energy: -390.394 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.588 local terms energy: -139.639914 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -46.213 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -594.201455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.201455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.410304 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.029 local terms energy: -165.155250 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -583.569765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.569765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.677116 (E_RNA) where: Base-Base interactions energy: -431.177 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.002 local terms energy: -152.498467 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -51.007 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: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -584.345712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.345712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.474040 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.213 local terms energy: -155.881010 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.128 (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: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -572.785474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.785474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.009756 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -161.565 Base-Backbone interact. energy: 1.500 local terms energy: -159.088472 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -558.366080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.366080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.973041 (E_RNA) where: Base-Base interactions energy: -408.305 where: short stacking energy: -154.174 Base-Backbone interact. energy: 0.314 local terms energy: -153.053078 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -569.959556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.959556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164720 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.002 local terms energy: -147.988229 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -47.978 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: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -559.797790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.797790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.095260 (E_RNA) where: Base-Base interactions energy: -413.033 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.633 local terms energy: -146.428702 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -546.670005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.670005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.805047 (E_RNA) where: Base-Base interactions energy: -402.101 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.024 local terms energy: -146.689227 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -537.811928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.811928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.527299 (E_RNA) where: Base-Base interactions energy: -405.699 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.003 local terms energy: -133.754288 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.715 (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: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -519.780022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.780022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.311949 (E_RNA) where: Base-Base interactions energy: -387.646 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.007 local terms energy: -132.659215 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -45.548 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -593.659464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.659464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.824508 (E_RNA) where: Base-Base interactions energy: -431.460 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.001 local terms energy: -162.363978 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -48.893 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: 435 Temperature: 0.950000 Total energy: -589.538523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.538523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.059889 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.018 local terms energy: -159.048190 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -585.178518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.178518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.206700 (E_RNA) where: Base-Base interactions energy: -427.948 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.001 local terms energy: -157.258624 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -48.465 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: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -576.167232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.167232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.351292 (E_RNA) where: Base-Base interactions energy: -419.188 where: short stacking energy: -156.137 Base-Backbone interact. energy: -0.041 local terms energy: -157.332096 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -571.832953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.832953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.302018 (E_RNA) where: Base-Base interactions energy: -416.422 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.001 local terms energy: -155.970376 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -555.503077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.503077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.822150 (E_RNA) where: Base-Base interactions energy: -408.367 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.004 local terms energy: -148.251555 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -565.546216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.546216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.036981 (E_RNA) where: Base-Base interactions energy: -423.346 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.004 local terms energy: -142.882410 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -548.857146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.857146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.981411 (E_RNA) where: Base-Base interactions energy: -407.291 where: short stacking energy: -152.378 Base-Backbone interact. energy: -0.002 local terms energy: -141.688753 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -48.200 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: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -528.297961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.297961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.915374 (E_RNA) where: Base-Base interactions energy: -393.968 where: short stacking energy: -145.297 Base-Backbone interact. energy: -0.002 local terms energy: -135.471413 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -520.083537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.083537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.523606 (E_RNA) where: Base-Base interactions energy: -380.823 where: short stacking energy: -141.682 Base-Backbone interact. energy: -0.026 local terms energy: -139.674592 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -42.920 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: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -595.735194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.735194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.950509 (E_RNA) where: Base-Base interactions energy: -433.927 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.005 local terms energy: -162.633488 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.215 (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: 436 Temperature: 0.950000 Total energy: -591.381160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.381160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.595534 (E_RNA) where: Base-Base interactions energy: -432.011 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.002 local terms energy: -159.583361 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -574.556746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.556746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.788213 (E_RNA) where: Base-Base interactions energy: -426.010 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.013 local terms energy: -148.766138 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -48.033 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: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -574.136375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.136375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.479900 (E_RNA) where: Base-Base interactions energy: -426.985 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.007 local terms energy: -149.811478 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -568.723796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.723796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892677 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.001 local terms energy: -155.752831 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.594 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: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -559.068620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.068620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.292564 (E_RNA) where: Base-Base interactions energy: -413.714 where: short stacking energy: -153.428 Base-Backbone interact. energy: -0.294 local terms energy: -146.010410 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -551.349922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.349922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.673567 (E_RNA) where: Base-Base interactions energy: -406.547 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.040 local terms energy: -145.086916 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -534.597023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.597023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.076932 (E_RNA) where: Base-Base interactions energy: -401.319 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.807 local terms energy: -132.951384 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -45.638 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: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -536.998554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.998554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.609283 (E_RNA) where: Base-Base interactions energy: -392.369 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.006 local terms energy: -145.233934 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -512.715113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.715113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.212620 (E_RNA) where: Base-Base interactions energy: -384.557 where: short stacking energy: -149.959 Base-Backbone interact. energy: -0.576 local terms energy: -130.079625 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -596.361438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.361438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.531390 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.123 local terms energy: -168.108297 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -592.975424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.975424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.141596 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.050 local terms energy: -164.648877 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -583.551228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.551228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.041895 (E_RNA) where: Base-Base interactions energy: -422.265 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.002 local terms energy: -161.774960 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -579.815932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.815932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.167405 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.122 local terms energy: -161.557520 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -574.110668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.318662 (E_RNA) where: Base-Base interactions energy: -421.551 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.005 local terms energy: -155.074856 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -564.676026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.676026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.067433 (E_RNA) where: Base-Base interactions energy: -412.361 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.036 local terms energy: -152.791165 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -555.047161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.047161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.735064 (E_RNA) where: Base-Base interactions energy: -414.646 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.282 local terms energy: -140.807234 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -47.963 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: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -545.680341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.680341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.952446 (E_RNA) where: Base-Base interactions energy: -401.733 where: short stacking energy: -145.009 Base-Backbone interact. energy: -0.002 local terms energy: -144.217514 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -48.152 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: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -533.925812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.925812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.203606 (E_RNA) where: Base-Base interactions energy: -391.262 where: short stacking energy: -148.116 Base-Backbone interact. energy: -0.588 local terms energy: -142.413087 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -515.128995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.128995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.896427 (E_RNA) where: Base-Base interactions energy: -387.592 where: short stacking energy: -147.755 Base-Backbone interact. energy: -0.004 local terms energy: -128.300432 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -593.171075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.171075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.373713 (E_RNA) where: Base-Base interactions energy: -435.927 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.001 local terms energy: -157.445396 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.355 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: 438 Temperature: 0.950000 Total energy: -587.247502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.247502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.480885 (E_RNA) where: Base-Base interactions energy: -429.017 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.001 local terms energy: -158.676600 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -580.817213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.817213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.040330 (E_RNA) where: Base-Base interactions energy: -423.189 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.002 local terms energy: -157.849139 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -579.290721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.290721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.353534 (E_RNA) where: Base-Base interactions energy: -425.164 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.001 local terms energy: -154.188897 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -49.317 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: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -571.030273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.030273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.108138 (E_RNA) where: Base-Base interactions energy: -431.840 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.002 local terms energy: -139.917296 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -558.972975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.972975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.723892 (E_RNA) where: Base-Base interactions energy: -411.629 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.003 local terms energy: -148.092010 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -563.862821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.862821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.261337 (E_RNA) where: Base-Base interactions energy: -415.429 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.001 local terms energy: -148.831193 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -50.269 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -536.267426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.267426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730858 (E_RNA) where: Base-Base interactions energy: -396.137 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.639 local terms energy: -140.099492 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -537.135211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.135211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.460166 (E_RNA) where: Base-Base interactions energy: -397.417 where: short stacking energy: -146.618 Base-Backbone interact. energy: -0.000 local terms energy: -140.758697 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -526.718872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.718872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.431695 (E_RNA) where: Base-Base interactions energy: -389.843 where: short stacking energy: -149.580 Base-Backbone interact. energy: -0.041 local terms energy: -137.580713 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -591.475190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.475190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.665977 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.002 local terms energy: -164.906993 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.499 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: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -587.089072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.089072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.125719 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.001 local terms energy: -160.564869 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -581.782553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.782553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.059950 (E_RNA) where: Base-Base interactions energy: -421.404 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.029 local terms energy: -160.626907 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -50.592 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: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -574.925613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.925613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222877 (E_RNA) where: Base-Base interactions energy: -415.114 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.001 local terms energy: -160.107554 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -47.672 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: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -570.407702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.407702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.532888 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.000 local terms energy: -147.024053 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -554.481361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.481361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.049123 (E_RNA) where: Base-Base interactions energy: -405.638 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.305 local terms energy: -149.106378 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -46.832 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: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -546.641983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.641983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.956420 (E_RNA) where: Base-Base interactions energy: -404.291 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.002 local terms energy: -143.436191 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -545.185218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.185218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.581970 (E_RNA) where: Base-Base interactions energy: -416.371 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.003 local terms energy: -130.163439 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -514.546049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.546049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.849960 (E_RNA) where: Base-Base interactions energy: -394.530 where: short stacking energy: -151.771 Base-Backbone interact. energy: -0.003 local terms energy: -122.068381 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -511.447921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.447921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.235864 (E_RNA) where: Base-Base interactions energy: -372.594 where: short stacking energy: -138.074 Base-Backbone interact. energy: -0.301 local terms energy: -139.341350 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -589.101341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.101341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.492915 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.007 local terms energy: -159.901704 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -592.493224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.493224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.798042 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.001 local terms energy: -160.344731 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -579.900742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.900742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.024668 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.002 local terms energy: -155.294310 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -578.490943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.490943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.712736 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.003 local terms energy: -151.780550 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -569.774505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.774505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.925106 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.008 local terms energy: -152.358505 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -560.212101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.212101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.622996 (E_RNA) where: Base-Base interactions energy: -410.056 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.001 local terms energy: -150.566864 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -558.908418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.344348 (E_RNA) where: Base-Base interactions energy: -404.282 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.002 local terms energy: -155.724001 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -530.073011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.073011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.479213 (E_RNA) where: Base-Base interactions energy: -388.915 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.001 local terms energy: -142.227302 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -529.693687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.693687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.225464 (E_RNA) where: Base-Base interactions energy: -396.694 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.131 local terms energy: -135.733594 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -535.644888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.644888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.012738 (E_RNA) where: Base-Base interactions energy: -403.332 where: short stacking energy: -151.761 Base-Backbone interact. energy: -0.001 local terms energy: -132.679302 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -47.552 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: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -600.522154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.522154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.735628 (E_RNA) where: Base-Base interactions energy: -428.114 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.006 local terms energy: -173.386783 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -589.224644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.224644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449970 (E_RNA) where: Base-Base interactions energy: -420.771 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.000 local terms energy: -168.678454 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -586.811240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.811240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.016660 (E_RNA) where: Base-Base interactions energy: -426.568 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.001 local terms energy: -160.448213 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -51.188 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: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -577.622026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.622026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.318079 (E_RNA) where: Base-Base interactions energy: -416.250 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.001 local terms energy: -162.067834 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -50.835 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: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -565.392401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.392401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.517539 (E_RNA) where: Base-Base interactions energy: -404.591 where: short stacking energy: -147.261 Base-Backbone interact. energy: -0.025 local terms energy: -160.902288 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -559.197457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.197457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.342053 (E_RNA) where: Base-Base interactions energy: -417.670 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.013 local terms energy: -141.658145 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -550.883541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.883541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.402804 (E_RNA) where: Base-Base interactions energy: -410.595 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.002 local terms energy: -140.805750 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -548.356940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.356940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.664968 (E_RNA) where: Base-Base interactions energy: -405.552 where: short stacking energy: -150.284 Base-Backbone interact. energy: -0.723 local terms energy: -142.830362 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.308 (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: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -537.662764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.662764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.055716 (E_RNA) where: Base-Base interactions energy: -403.237 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.001 local terms energy: -135.409510 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -526.324692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.324692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.645226 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -150.000 Base-Backbone interact. energy: -0.007 local terms energy: -123.585216 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -46.469 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: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -595.868487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.868487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.183140 (E_RNA) where: Base-Base interactions energy: -433.549 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.122 local terms energy: -162.512047 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -591.463257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.463257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.766189 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.001 local terms energy: -168.248974 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -581.051427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.051427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.321792 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.006 local terms energy: -151.879960 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -574.784698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.784698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.736556 (E_RNA) where: Base-Base interactions energy: -418.702 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.041 local terms energy: -156.993706 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -564.577625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.577625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.812041 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -156.731 Base-Backbone interact. energy: -0.005 local terms energy: -149.628700 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -552.422317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.422317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.978501 (E_RNA) where: Base-Base interactions energy: -412.078 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.002 local terms energy: -140.898373 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -47.202 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: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -557.596540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.596540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.375358 (E_RNA) where: Base-Base interactions energy: -404.440 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.004 local terms energy: -154.445489 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -551.118721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.118721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.332516 (E_RNA) where: Base-Base interactions energy: -408.261 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.035 local terms energy: -143.036604 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -554.751009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.751009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.159060 (E_RNA) where: Base-Base interactions energy: -411.089 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.880 local terms energy: -143.190069 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -517.747195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.747195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.494479 (E_RNA) where: Base-Base interactions energy: -386.904 where: short stacking energy: -143.901 Base-Backbone interact. energy: -0.183 local terms energy: -133.077122 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -593.208694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.208694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.373457 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.001 local terms energy: -161.763891 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -597.117874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.117874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.324146 (E_RNA) where: Base-Base interactions energy: -444.637 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.002 local terms energy: -152.685070 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -597.192501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.192501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.245191 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.001 local terms energy: -166.777088 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -51.675 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: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -556.045817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.045817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.291874 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.027 local terms energy: -148.126034 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -45.226 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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -559.645629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.645629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.511722 (E_RNA) where: Base-Base interactions energy: -411.734 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.044 local terms energy: -148.734309 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -573.584249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.584249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.807629 (E_RNA) where: Base-Base interactions energy: -419.601 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.002 local terms energy: -154.205359 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -557.009868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.009868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.185493 (E_RNA) where: Base-Base interactions energy: -417.034 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.003 local terms energy: -143.541427 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.393 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -540.306380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.306380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.788645 (E_RNA) where: Base-Base interactions energy: -400.615 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.006 local terms energy: -140.167174 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.260 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: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -542.276918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.276918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.643799 (E_RNA) where: Base-Base interactions energy: -400.362 where: short stacking energy: -150.059 Base-Backbone interact. energy: -0.001 local terms energy: -142.920381 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -544.436153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.436153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.874666 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.012 local terms energy: -139.264598 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -598.490462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.490462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.550809 (E_RNA) where: Base-Base interactions energy: -440.269 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.003 local terms energy: -158.279046 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -588.993059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.993059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.068762 (E_RNA) where: Base-Base interactions energy: -430.561 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.002 local terms energy: -158.748229 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -583.906037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.906037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.133701 (E_RNA) where: Base-Base interactions energy: -430.133 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.395 local terms energy: -153.605804 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -586.430480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.430480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.665504 (E_RNA) where: Base-Base interactions energy: -423.971 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.291 local terms energy: -162.403134 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -550.394967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.394967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.095099 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.075 local terms energy: -146.773315 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -548.379857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.379857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.748267 (E_RNA) where: Base-Base interactions energy: -408.991 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.042 local terms energy: -139.715280 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -48.656 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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -559.155868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.155868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.576770 (E_RNA) where: Base-Base interactions energy: -413.794 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.001 local terms energy: -146.164100 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -555.955035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.955035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.475617 (E_RNA) where: Base-Base interactions energy: -407.309 where: short stacking energy: -156.636 Base-Backbone interact. energy: -0.032 local terms energy: -150.563398 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -534.868279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.868279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.411831 (E_RNA) where: Base-Base interactions energy: -390.001 where: short stacking energy: -149.688 Base-Backbone interact. energy: -0.006 local terms energy: -145.404346 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.619 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: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -546.552728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.552728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.640553 (E_RNA) where: Base-Base interactions energy: -399.908 where: short stacking energy: -145.076 Base-Backbone interact. energy: -0.003 local terms energy: -146.729807 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -598.050364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.050364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.223288 (E_RNA) where: Base-Base interactions energy: -433.283 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.240 local terms energy: -164.700945 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -51.555 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: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -592.281755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.281755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.500189 (E_RNA) where: Base-Base interactions energy: -435.085 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.009 local terms energy: -157.992424 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -575.751319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.751319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.998759 (E_RNA) where: Base-Base interactions energy: -415.788 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.048 local terms energy: -160.163380 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -578.398428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.398428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.708350 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.010 local terms energy: -154.242324 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -572.544160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.544160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.608368 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.197 local terms energy: -153.210097 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -49.716 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: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -563.500004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.500004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.658163 (E_RNA) where: Base-Base interactions energy: -415.173 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.043 local terms energy: -148.442252 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -545.839076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.839076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.294190 (E_RNA) where: Base-Base interactions energy: -408.102 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.025 local terms energy: -138.166412 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -556.109068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.109068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.570048 (E_RNA) where: Base-Base interactions energy: -407.905 where: short stacking energy: -155.794 Base-Backbone interact. energy: 0.362 local terms energy: -149.026661 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -47.899 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: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -531.035632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.035632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.525032 (E_RNA) where: Base-Base interactions energy: -395.403 where: short stacking energy: -142.999 Base-Backbone interact. energy: -0.002 local terms energy: -136.649940 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -519.643713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.643713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.948502 (E_RNA) where: Base-Base interactions energy: -375.046 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.039 local terms energy: -144.863711 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -603.990525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.990525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.070722 (E_RNA) where: Base-Base interactions energy: -433.143 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.001 local terms energy: -170.926934 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -594.611786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.611786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.735494 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.003 local terms energy: -170.725296 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -581.748511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.748511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.940237 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.000 local terms energy: -159.871402 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -47.891 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: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -564.460618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.460618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.892842 (E_RNA) where: Base-Base interactions energy: -420.087 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.055 local terms energy: -144.750842 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -558.825398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.825398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.079347 (E_RNA) where: Base-Base interactions energy: -414.498 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.283 local terms energy: -144.297494 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -568.495878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.495878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.622684 (E_RNA) where: Base-Base interactions energy: -413.959 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.008 local terms energy: -154.656589 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.575 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: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -553.045862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.045862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.477592 (E_RNA) where: Base-Base interactions energy: -405.178 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.009 local terms energy: -151.462640 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -529.264164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.264164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.643965 (E_RNA) where: Base-Base interactions energy: -393.796 where: short stacking energy: -145.632 Base-Backbone interact. energy: -0.003 local terms energy: -135.845422 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -45.527 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: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -542.794162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.794162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.095172 (E_RNA) where: Base-Base interactions energy: -395.397 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.290 local terms energy: -148.320841 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -532.847011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.847011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.681064 (E_RNA) where: Base-Base interactions energy: -388.748 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.016 local terms energy: -145.953104 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -596.666980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.666980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.975129 (E_RNA) where: Base-Base interactions energy: -434.548 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.028 local terms energy: -162.398605 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -588.240476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.240476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.331388 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.002 local terms energy: -159.835150 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -590.102833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.102833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.294854 (E_RNA) where: Base-Base interactions energy: -423.210 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.000 local terms energy: -167.084044 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -50.566 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: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -573.618525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.618525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.141817 (E_RNA) where: Base-Base interactions energy: -422.796 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.002 local terms energy: -151.343641 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -49.045 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: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -562.359580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.359580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.527942 (E_RNA) where: Base-Base interactions energy: -415.107 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.003 local terms energy: -147.418741 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -560.971387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.971387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.161972 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.003 local terms energy: -147.329436 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -564.194010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.194010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.462567 (E_RNA) where: Base-Base interactions energy: -418.257 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.000 local terms energy: -146.205553 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -557.833960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.833960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.050842 (E_RNA) where: Base-Base interactions energy: -410.092 where: short stacking energy: -156.927 Base-Backbone interact. energy: 0.068 local terms energy: -148.143372 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -553.811444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.811444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.159349 (E_RNA) where: Base-Base interactions energy: -414.145 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.002 local terms energy: -140.012680 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -50.873 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: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -536.256267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.256267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.753882 (E_RNA) where: Base-Base interactions energy: -408.440 where: short stacking energy: -156.961 Base-Backbone interact. energy: 2.039 local terms energy: -130.352859 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -46.355 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: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -592.183332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.183332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.337663 (E_RNA) where: Base-Base interactions energy: -421.384 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.157 local terms energy: -170.796268 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -599.176137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.176137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.517766 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.027 local terms energy: -171.027075 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -53.007 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -575.418499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.418499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.720182 (E_RNA) where: Base-Base interactions energy: -416.406 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.001 local terms energy: -159.313477 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.641 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: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -567.026745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.026745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.166451 (E_RNA) where: Base-Base interactions energy: -425.695 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.001 local terms energy: -142.079549 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -575.906832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.906832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.980782 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.238 local terms energy: -154.849704 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -565.249484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.249484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.527203 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.003 local terms energy: -159.327805 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -567.173940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.173940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.615677 (E_RNA) where: Base-Base interactions energy: -421.746 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.001 local terms energy: -145.868235 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -523.417525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.417525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.682816 (E_RNA) where: Base-Base interactions energy: -388.991 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.005 local terms energy: -134.686636 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -47.860 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: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -524.356009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.356009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.684643 (E_RNA) where: Base-Base interactions energy: -396.997 where: short stacking energy: -148.010 Base-Backbone interact. energy: -0.024 local terms energy: -129.825430 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -529.364920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.364920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.101302 (E_RNA) where: Base-Base interactions energy: -383.784 where: short stacking energy: -145.597 Base-Backbone interact. energy: -0.002 local terms energy: -146.315043 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -596.634716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.634716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244775 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.157 local terms energy: -170.645539 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -49.453 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: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -582.298072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.647829 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.001 local terms energy: -161.709883 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -585.682627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.682627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.967665 (E_RNA) where: Base-Base interactions energy: -432.952 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.006 local terms energy: -154.210780 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -53.448 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -584.800452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.800452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.261950 (E_RNA) where: Base-Base interactions energy: -432.000 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.000 local terms energy: -154.799680 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -568.377509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.377509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.548265 (E_RNA) where: Base-Base interactions energy: -421.415 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.001 local terms energy: -147.131864 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -564.661665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.159318 (E_RNA) where: Base-Base interactions energy: -419.547 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.006 local terms energy: -145.605887 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -562.646487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.646487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.697684 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.089 local terms energy: -140.563625 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -531.242178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.242178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.509695 (E_RNA) where: Base-Base interactions energy: -383.283 where: short stacking energy: -142.780 Base-Backbone interact. energy: -0.051 local terms energy: -148.174907 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -48.030 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: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -520.077975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.077975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.325880 (E_RNA) where: Base-Base interactions energy: -385.544 where: short stacking energy: -141.383 Base-Backbone interact. energy: -0.012 local terms energy: -134.769885 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -514.531909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.531909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.139690 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.009 local terms energy: -126.437865 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -46.520 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: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -595.793496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.793496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.585894 (E_RNA) where: Base-Base interactions energy: -419.484 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.000 local terms energy: -177.101270 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -49.557 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: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -586.624134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.624134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.996373 (E_RNA) where: Base-Base interactions energy: -425.289 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.001 local terms energy: -161.707221 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -48.789 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: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -591.641961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.641961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.774188 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.002 local terms energy: -160.615597 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -578.631402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.631402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.141621 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.000 local terms energy: -157.225050 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -572.916041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.916041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.243934 (E_RNA) where: Base-Base interactions energy: -422.817 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.002 local terms energy: -151.371355 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -557.127780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.127780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.695158 (E_RNA) where: Base-Base interactions energy: -400.655 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.010 local terms energy: -157.030634 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -542.956452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.956452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.433526 (E_RNA) where: Base-Base interactions energy: -410.309 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.007 local terms energy: -133.778450 where: bonds (distance) C4'-P energy: -8.309 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -561.902308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.902308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.407942 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.002 local terms energy: -159.346745 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -50.173 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: 450 Temperature: 1.300000 Total energy: -527.242267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.242267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.718242 (E_RNA) where: Base-Base interactions energy: -389.030 where: short stacking energy: -150.399 Base-Backbone interact. energy: 0.219 local terms energy: -143.278181 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -534.622299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.622299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.280771 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -150.085 Base-Backbone interact. energy: 2.579 local terms energy: -146.524334 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -48.788 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: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -598.040090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.040090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.302422 (E_RNA) where: Base-Base interactions energy: -432.607 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.042 local terms energy: -165.859398 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -602.499593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.499593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.677001 (E_RNA) where: Base-Base interactions energy: -438.166 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.303 local terms energy: -164.733641 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -581.898609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.898609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.045176 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.001 local terms energy: -145.301433 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -581.392090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.392090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.709565 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.001 local terms energy: -153.713394 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -49.538 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: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -566.136352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.136352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.368782 (E_RNA) where: Base-Base interactions energy: -423.889 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.011 local terms energy: -143.029176 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -565.057022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.057022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.551172 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -160.068 Base-Backbone interact. energy: -0.001 local terms energy: -151.769674 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -48.208 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: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -562.743954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.743954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.953587 (E_RNA) where: Base-Base interactions energy: -409.088 where: short stacking energy: -151.112 Base-Backbone interact. energy: 1.697 local terms energy: -155.563374 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -551.229457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.229457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.527860 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.003 local terms energy: -136.174598 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -545.073117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.073117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.440457 (E_RNA) where: Base-Base interactions energy: -400.322 where: short stacking energy: -150.506 Base-Backbone interact. energy: -0.004 local terms energy: -145.894326 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -538.602004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.602004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.838852 (E_RNA) where: Base-Base interactions energy: -392.578 where: short stacking energy: -148.477 Base-Backbone interact. energy: -0.002 local terms energy: -146.258537 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -47.343 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: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -598.965610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.200168 (E_RNA) where: Base-Base interactions energy: -432.001 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.001 local terms energy: -167.198235 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -51.817 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -592.411311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.411311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.485419 (E_RNA) where: Base-Base interactions energy: -428.644 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.002 local terms energy: -163.839687 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.536 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: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -579.238213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.238213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432793 (E_RNA) where: Base-Base interactions energy: -419.493 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.008 local terms energy: -160.467273 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -576.462240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.462240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.669098 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -159.206 Base-Backbone interact. energy: -0.001 local terms energy: -153.628159 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -47.509 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: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -574.752597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.752597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031948 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.004 local terms energy: -149.974102 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -561.123022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.123022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.208306 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.003 local terms energy: -147.536716 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -49.531 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: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -551.560904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.560904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.040319 (E_RNA) where: Base-Base interactions energy: -409.473 where: short stacking energy: -157.966 Base-Backbone interact. energy: -0.084 local terms energy: -142.483371 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -560.881318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.881318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.284105 (E_RNA) where: Base-Base interactions energy: -405.082 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.005 local terms energy: -156.197070 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -46.438 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -528.820246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.820246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.275033 (E_RNA) where: Base-Base interactions energy: -389.703 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.003 local terms energy: -140.217576 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -537.699336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.699336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.063103 (E_RNA) where: Base-Base interactions energy: -391.676 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.009 local terms energy: -146.378234 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -48.118 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: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -601.937820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.937820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.116197 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -165.212 Base-Backbone interact. energy: -0.001 local terms energy: -172.392555 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -588.985070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.985070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.443347 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.001 local terms energy: -160.863745 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -583.763962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.763962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.156705 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.003 local terms energy: -164.609301 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -576.799212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.799212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.102541 (E_RNA) where: Base-Base interactions energy: -422.231 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.000 local terms energy: -155.204245 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -572.116798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.116798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.197930 (E_RNA) where: Base-Base interactions energy: -419.938 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.046 local terms energy: -152.213915 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -554.777633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.777633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.134215 (E_RNA) where: Base-Base interactions energy: -413.306 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.036 local terms energy: -141.792003 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -565.256538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.256538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.753178 (E_RNA) where: Base-Base interactions energy: -411.859 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.002 local terms energy: -153.892441 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -537.291823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.291823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.964969 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -147.819 Base-Backbone interact. energy: -0.067 local terms energy: -144.240778 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -46.173 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: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -532.186898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.186898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.968397 (E_RNA) where: Base-Base interactions energy: -400.050 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.028 local terms energy: -132.891130 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -507.778535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.778535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.623540 (E_RNA) where: Base-Base interactions energy: -376.337 where: short stacking energy: -140.598 Base-Backbone interact. energy: -0.020 local terms energy: -132.266778 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -600.543579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.543579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.682575 (E_RNA) where: Base-Base interactions energy: -440.045 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.001 local terms energy: -160.636894 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -595.964265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.964265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.161936 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.001 local terms energy: -160.425620 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -50.909 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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -583.229942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.229942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.317623 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.004 local terms energy: -160.415099 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -569.621756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.621756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.803542 (E_RNA) where: Base-Base interactions energy: -416.964 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.003 local terms energy: -152.837254 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.870 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -561.943852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.943852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.169327 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -153.358 Base-Backbone interact. energy: -0.252 local terms energy: -153.024390 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.225 (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: 454 Temperature: 1.150000 Total energy: -564.070022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.070022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.506200 (E_RNA) where: Base-Base interactions energy: -415.226 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.005 local terms energy: -149.275899 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -560.275573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.275573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.554928 (E_RNA) where: Base-Base interactions energy: -410.581 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.004 local terms energy: -149.969725 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -543.144618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.144618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.543799 (E_RNA) where: Base-Base interactions energy: -394.193 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.008 local terms energy: -149.343118 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -45.966 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: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -522.631840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.631840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.922451 (E_RNA) where: Base-Base interactions energy: -387.051 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.270 local terms energy: -135.872013 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -528.632227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.632227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.476894 (E_RNA) where: Base-Base interactions energy: -385.330 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.009 local terms energy: -144.137908 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -591.753257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.753257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.861845 (E_RNA) where: Base-Base interactions energy: -429.552 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.001 local terms energy: -162.309170 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -597.672154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.672154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.877867 (E_RNA) where: Base-Base interactions energy: -436.440 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.006 local terms energy: -161.792379 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -590.248990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.248990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.333821 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.002 local terms energy: -164.976768 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -52.301 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: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -577.959067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.959067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.242196 (E_RNA) where: Base-Base interactions energy: -418.069 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.001 local terms energy: -160.172356 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -557.108840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.108840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.368525 (E_RNA) where: Base-Base interactions energy: -423.088 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.240 local terms energy: -134.513760 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -564.580022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.580022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.774348 (E_RNA) where: Base-Base interactions energy: -417.705 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.042 local terms energy: -147.027342 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -562.844709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.844709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.411944 (E_RNA) where: Base-Base interactions energy: -408.029 where: short stacking energy: -160.125 Base-Backbone interact. energy: 0.304 local terms energy: -155.686598 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -547.495790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.495790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.793049 (E_RNA) where: Base-Base interactions energy: -397.792 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.239 local terms energy: -149.761731 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -48.869 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: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -526.097068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.097068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.598512 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -148.633 Base-Backbone interact. energy: 1.083 local terms energy: -138.364243 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -514.518742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.518742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.608843 (E_RNA) where: Base-Base interactions energy: -385.339 where: short stacking energy: -139.980 Base-Backbone interact. energy: -0.133 local terms energy: -129.137729 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -46.656 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: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -594.920199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.920199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.208991 (E_RNA) where: Base-Base interactions energy: -434.989 where: short stacking energy: -170.961 Base-Backbone interact. energy: -0.001 local terms energy: -160.405423 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -586.672301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.672301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.927704 (E_RNA) where: Base-Base interactions energy: -432.874 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.043 local terms energy: -154.010620 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -48.140 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: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -583.879505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.544273 (E_RNA) where: Base-Base interactions energy: -423.585 where: short stacking energy: -164.487 Base-Backbone interact. energy: -0.000 local terms energy: -160.959136 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -584.679839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.679839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.790865 (E_RNA) where: Base-Base interactions energy: -421.666 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.003 local terms energy: -163.121380 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.375 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: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -565.862353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.862353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.170635 (E_RNA) where: Base-Base interactions energy: -410.223 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.042 local terms energy: -155.905600 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -48.968 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: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -562.713690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.713690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.814195 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.056 local terms energy: -139.154229 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -555.135961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.135961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.169666 (E_RNA) where: Base-Base interactions energy: -403.136 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.002 local terms energy: -153.031780 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -562.016907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.016907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.186921 (E_RNA) where: Base-Base interactions energy: -401.310 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.001 local terms energy: -160.876345 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -48.471 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: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -526.469648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.469648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.096850 (E_RNA) where: Base-Base interactions energy: -389.053 where: short stacking energy: -144.270 Base-Backbone interact. energy: -0.002 local terms energy: -140.582266 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -534.052187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.052187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.658205 (E_RNA) where: Base-Base interactions energy: -395.329 where: short stacking energy: -149.116 Base-Backbone interact. energy: -0.008 local terms energy: -139.321184 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -50.128 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: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -594.108980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.108980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.241133 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.001 local terms energy: -163.041275 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -51.091 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: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -587.097189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.097189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.114363 (E_RNA) where: Base-Base interactions energy: -428.594 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.043 local terms energy: -158.478061 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.675 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: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -588.255876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.255876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.533067 (E_RNA) where: Base-Base interactions energy: -433.798 where: short stacking energy: -166.171 Base-Backbone interact. energy: -0.002 local terms energy: -154.732922 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -51.242 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: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -579.394837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.394837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.613025 (E_RNA) where: Base-Base interactions energy: -425.138 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.001 local terms energy: -154.473530 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -48.523 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -585.428027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.428027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.589723 (E_RNA) where: Base-Base interactions energy: -422.766 where: short stacking energy: -161.931 Base-Backbone interact. energy: -0.002 local terms energy: -162.822190 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -543.413159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.413159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.512563 (E_RNA) where: Base-Base interactions energy: -401.963 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.004 local terms energy: -141.545874 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -48.803 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: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -553.365215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.365215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.759826 (E_RNA) where: Base-Base interactions energy: -408.057 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.004 local terms energy: -145.698752 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -547.254664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.254664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.552199 (E_RNA) where: Base-Base interactions energy: -404.057 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.003 local terms energy: -143.491655 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -539.357678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.357678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.841726 (E_RNA) where: Base-Base interactions energy: -397.960 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.006 local terms energy: -141.875859 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -534.255035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.255035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.488314 (E_RNA) where: Base-Base interactions energy: -388.840 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.001 local terms energy: -145.646845 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -50.276 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: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -600.812438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.203247 (E_RNA) where: Base-Base interactions energy: -430.771 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.009 local terms energy: -170.423647 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -600.826567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.826567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.207588 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.123 local terms energy: -170.470904 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -583.991984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.991984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.129861 (E_RNA) where: Base-Base interactions energy: -433.199 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.002 local terms energy: -150.928802 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -50.029 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: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -581.614740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.614740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.901007 (E_RNA) where: Base-Base interactions energy: -429.719 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.001 local terms energy: -152.756899 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -560.823530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.823530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.538141 (E_RNA) where: Base-Base interactions energy: -410.112 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.003 local terms energy: -151.422489 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -558.560757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.560757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.805807 (E_RNA) where: Base-Base interactions energy: -415.079 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.134 local terms energy: -143.593213 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -48.917 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: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -561.696692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.696692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.165842 (E_RNA) where: Base-Base interactions energy: -412.788 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.003 local terms energy: -149.729229 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -542.851893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.851893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.473183 (E_RNA) where: Base-Base interactions energy: -395.591 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.043 local terms energy: -148.957005 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -525.914182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.914182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.555038 (E_RNA) where: Base-Base interactions energy: -384.554 where: short stacking energy: -141.426 Base-Backbone interact. energy: -0.001 local terms energy: -141.999552 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -48.778 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: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -540.352669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.352669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.612029 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.129 local terms energy: -138.114712 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -49.356 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: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -603.926457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.926457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.020946 (E_RNA) where: Base-Base interactions energy: -434.850 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.003 local terms energy: -169.167623 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -593.447721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.447721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.659805 (E_RNA) where: Base-Base interactions energy: -431.726 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.000 local terms energy: -163.313868 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -584.207752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.207752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.302645 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.000 local terms energy: -161.624842 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -561.436521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.436521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.619026 (E_RNA) where: Base-Base interactions energy: -417.220 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.031 local terms energy: -144.368159 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -49.916 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -572.562067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.562067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.964612 (E_RNA) where: Base-Base interactions energy: -419.266 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.000 local terms energy: -153.697785 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -51.541 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: 459 Temperature: 1.150000 Total energy: -553.631227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.631227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.864800 (E_RNA) where: Base-Base interactions energy: -407.058 where: short stacking energy: -147.434 Base-Backbone interact. energy: -0.002 local terms energy: -146.805462 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -48.100 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: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -548.387121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.387121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.701554 (E_RNA) where: Base-Base interactions energy: -409.053 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.316 local terms energy: -139.332635 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -549.688733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.688733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.772110 (E_RNA) where: Base-Base interactions energy: -401.867 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.010 local terms energy: -147.999245 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -556.876936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.876936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.205413 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.000 local terms energy: -136.599489 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -528.729260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.729260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.629702 (E_RNA) where: Base-Base interactions energy: -386.287 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.002 local terms energy: -143.340282 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -597.686416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.686416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.790056 (E_RNA) where: Base-Base interactions energy: -430.741 where: short stacking energy: -165.559 Base-Backbone interact. energy: -0.041 local terms energy: -167.325091 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -599.928567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.928567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207645 (E_RNA) where: Base-Base interactions energy: -433.998 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.000 local terms energy: -166.209613 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -586.467647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.467647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.814787 (E_RNA) where: Base-Base interactions energy: -424.876 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.001 local terms energy: -161.937917 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -50.121 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: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -575.111360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.111360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.267758 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.003 local terms energy: -155.558580 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -573.630684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.630684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.833698 (E_RNA) where: Base-Base interactions energy: -425.627 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.002 local terms energy: -148.234989 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -565.224249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.224249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.591474 (E_RNA) where: Base-Base interactions energy: -417.441 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.001 local terms energy: -148.149385 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -546.658792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.658792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.087398 (E_RNA) where: Base-Base interactions energy: -396.991 where: short stacking energy: -151.257 Base-Backbone interact. energy: -0.007 local terms energy: -150.089090 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -549.487625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.487625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.733417 (E_RNA) where: Base-Base interactions energy: -410.179 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.025 local terms energy: -139.528880 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -547.474103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.474103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.774785 (E_RNA) where: Base-Base interactions energy: -402.196 where: short stacking energy: -150.506 Base-Backbone interact. energy: 0.069 local terms energy: -145.647195 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -48.517 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: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -505.548698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.548698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.835848 (E_RNA) where: Base-Base interactions energy: -368.123 where: short stacking energy: -143.544 Base-Backbone interact. energy: -0.006 local terms energy: -140.104122 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -596.701285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.701285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.863662 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.000 local terms energy: -163.964725 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -52.189 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -592.589264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.589264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.975772 (E_RNA) where: Base-Base interactions energy: -434.909 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.001 local terms energy: -158.066043 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -591.919268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.919268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554368 (E_RNA) where: Base-Base interactions energy: -426.116 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.000 local terms energy: -166.437968 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -580.028813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.028813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.284345 (E_RNA) where: Base-Base interactions energy: -422.353 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.004 local terms energy: -157.927185 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -551.556242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.556242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.110507 (E_RNA) where: Base-Base interactions energy: -411.479 where: short stacking energy: -152.872 Base-Backbone interact. energy: -0.333 local terms energy: -140.298731 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -47.194 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: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -566.300409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.300409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.421742 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -152.738 Base-Backbone interact. energy: -0.000 local terms energy: -158.863166 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -48.744 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: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -560.708537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.708537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.195000 (E_RNA) where: Base-Base interactions energy: -401.669 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.001 local terms energy: -159.524947 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -546.881396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.881396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.199364 (E_RNA) where: Base-Base interactions energy: -401.046 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.042 local terms energy: -146.110685 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -531.794650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.794650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.526805 (E_RNA) where: Base-Base interactions energy: -401.720 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.004 local terms energy: -130.802996 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -49.670 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: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -526.179114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.179114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.484567 (E_RNA) where: Base-Base interactions energy: -388.739 where: short stacking energy: -145.554 Base-Backbone interact. energy: 0.943 local terms energy: -139.977708 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -607.593403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.593403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.789537 (E_RNA) where: Base-Base interactions energy: -430.545 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.000 local terms energy: -177.244408 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -590.314363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.314363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.812699 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.002 local terms energy: -165.937313 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -574.760109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.760109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.935555 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.003 local terms energy: -154.878159 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -48.952 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: 462 Temperature: 1.050000 Total energy: -572.629943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.032746 (E_RNA) where: Base-Base interactions energy: -419.861 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.001 local terms energy: -153.170396 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -48.770 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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -563.916933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.916933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.179739 (E_RNA) where: Base-Base interactions energy: -406.338 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.088 local terms energy: -157.753770 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -561.201830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.201830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.932052 (E_RNA) where: Base-Base interactions energy: -398.536 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.218 local terms energy: -163.177783 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -554.068542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.068542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.162079 (E_RNA) where: Base-Base interactions energy: -409.023 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.002 local terms energy: -145.136356 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -47.169 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -546.011107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.011107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.818927 (E_RNA) where: Base-Base interactions energy: -397.056 where: short stacking energy: -151.125 Base-Backbone interact. energy: 0.161 local terms energy: -149.924776 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -540.756260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.756260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.384153 (E_RNA) where: Base-Base interactions energy: -387.511 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.002 local terms energy: -156.046925 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -532.066287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.066287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.517573 (E_RNA) where: Base-Base interactions energy: -393.142 where: short stacking energy: -146.288 Base-Backbone interact. energy: -0.009 local terms energy: -139.367072 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -593.259398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.259398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337963 (E_RNA) where: Base-Base interactions energy: -435.098 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.156 local terms energy: -158.083624 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.063 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: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -589.416263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.416263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.519218 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.009 local terms energy: -161.729821 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -587.626729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.626729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.900115 (E_RNA) where: Base-Base interactions energy: -421.724 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.002 local terms energy: -168.218612 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -571.651164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.651164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.050269 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.001 local terms energy: -153.872944 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -568.275499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.275499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.960061 (E_RNA) where: Base-Base interactions energy: -420.282 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.001 local terms energy: -148.676698 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -47.879 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: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -563.701085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.701085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.077779 (E_RNA) where: Base-Base interactions energy: -408.954 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.006 local terms energy: -155.117535 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -550.385481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.385481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.637618 (E_RNA) where: Base-Base interactions energy: -402.154 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.302 local terms energy: -148.181164 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -542.463224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.463224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.969185 (E_RNA) where: Base-Base interactions energy: -407.774 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.003 local terms energy: -137.010302 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -522.952259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.952259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.282120 (E_RNA) where: Base-Base interactions energy: -388.358 where: short stacking energy: -150.823 Base-Backbone interact. energy: 0.754 local terms energy: -135.678385 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -46.936 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: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -535.826190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.826190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.947694 (E_RNA) where: Base-Base interactions energy: -400.648 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.003 local terms energy: -135.297130 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -45.782 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: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -596.822457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.822457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.168868 (E_RNA) where: Base-Base interactions energy: -426.781 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.000 local terms energy: -170.387854 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -592.163363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.163363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.547710 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.000 local terms energy: -169.512422 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -592.235698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.235698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.413031 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.001 local terms energy: -167.946290 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -568.899925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.899925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.167644 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.122 local terms energy: -151.541562 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -578.094814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.094814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.707458 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.156 local terms energy: -165.709479 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -553.806843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.806843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.141034 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.004 local terms energy: -152.742115 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -536.638210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.638210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.758306 (E_RNA) where: Base-Base interactions energy: -395.408 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.009 local terms energy: -144.341211 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -532.896636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.896636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.308439 (E_RNA) where: Base-Base interactions energy: -392.965 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.125 local terms energy: -140.217805 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -534.945933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.945933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.380255 (E_RNA) where: Base-Base interactions energy: -404.689 where: short stacking energy: -155.282 Base-Backbone interact. energy: -0.005 local terms energy: -130.686261 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -525.302958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.302958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.627282 (E_RNA) where: Base-Base interactions energy: -375.091 where: short stacking energy: -141.257 Base-Backbone interact. energy: -0.003 local terms energy: -150.534012 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -595.475306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.475306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.627545 (E_RNA) where: Base-Base interactions energy: -432.812 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.001 local terms energy: -162.815058 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -52.075 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: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -598.346763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.346763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.790942 (E_RNA) where: Base-Base interactions energy: -427.552 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.241 local terms energy: -170.998376 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.193 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: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -587.552572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.628392 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.002 local terms energy: -162.939109 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -50.999 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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -573.911726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.911726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.455842 (E_RNA) where: Base-Base interactions energy: -414.195 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.293 local terms energy: -160.348158 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -569.927418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.927418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.133848 (E_RNA) where: Base-Base interactions energy: -417.062 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.007 local terms energy: -153.064994 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -50.471 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: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -561.666857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.666857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.084229 (E_RNA) where: Base-Base interactions energy: -414.981 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.007 local terms energy: -147.095866 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -558.819846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.819846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.246398 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.001 local terms energy: -143.761594 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -551.979718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.979718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.446068 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -152.338 Base-Backbone interact. energy: -0.002 local terms energy: -142.738690 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.270 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: 465 Temperature: 1.300000 Total energy: -537.824024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.824024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.304362 (E_RNA) where: Base-Base interactions energy: -404.637 where: short stacking energy: -153.666 Base-Backbone interact. energy: -0.040 local terms energy: -133.945051 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -513.605450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.605450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.050959 (E_RNA) where: Base-Base interactions energy: -377.061 where: short stacking energy: -140.833 Base-Backbone interact. energy: -0.010 local terms energy: -136.979771 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -47.683 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: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -598.065960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.065960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.251859 (E_RNA) where: Base-Base interactions energy: -426.297 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.000 local terms energy: -172.567898 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -595.145740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.145740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.435407 (E_RNA) where: Base-Base interactions energy: -432.337 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.001 local terms energy: -163.097267 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -49.910 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: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -572.777850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.777850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.016806 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.001 local terms energy: -144.329561 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -577.292362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.292362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.455571 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.003 local terms energy: -152.829729 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -567.332238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.332238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.619345 (E_RNA) where: Base-Base interactions energy: -423.200 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.006 local terms energy: -144.413139 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -50.462 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: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -560.686380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.686380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.753689 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -150.153 Base-Backbone interact. energy: -0.001 local terms energy: -157.506301 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -536.144262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.144262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.374092 (E_RNA) where: Base-Base interactions energy: -391.146 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.239 local terms energy: -144.989422 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -549.868475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.868475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.264667 (E_RNA) where: Base-Base interactions energy: -396.093 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.060 local terms energy: -154.111720 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -535.701643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.701643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.174162 (E_RNA) where: Base-Base interactions energy: -402.865 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.024 local terms energy: -133.285707 where: bonds (distance) C4'-P energy: -7.779 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -48.533 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: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -534.015706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.015706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.955878 (E_RNA) where: Base-Base interactions energy: -389.630 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.380 local terms energy: -144.945842 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -592.420837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.420837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.593321 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.004 local terms energy: -162.585884 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -585.554508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.554508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.834824 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.001 local terms energy: -168.281564 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -585.545998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.545998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.819610 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.122 local terms energy: -158.417903 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -49.491 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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -575.240264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.240264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647673 (E_RNA) where: Base-Base interactions energy: -413.578 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.000 local terms energy: -162.069646 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -50.546 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: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -565.933713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.933713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.119093 (E_RNA) where: Base-Base interactions energy: -424.898 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.002 local terms energy: -141.219147 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -48.995 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: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -554.685606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.685606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.215998 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.010 local terms energy: -144.878137 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -549.236031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.236031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.725741 (E_RNA) where: Base-Base interactions energy: -407.708 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.012 local terms energy: -142.005065 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -552.160611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.160611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.704185 (E_RNA) where: Base-Base interactions energy: -401.210 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.033 local terms energy: -151.461401 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -519.820607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.820607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.985180 (E_RNA) where: Base-Base interactions energy: -392.832 where: short stacking energy: -148.385 Base-Backbone interact. energy: -0.007 local terms energy: -127.147041 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -523.141666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.141666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.812013 (E_RNA) where: Base-Base interactions energy: -379.649 where: short stacking energy: -134.827 Base-Backbone interact. energy: -0.088 local terms energy: -144.075288 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -49.071 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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -583.028979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.028979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.295434 (E_RNA) where: Base-Base interactions energy: -429.735 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.479 local terms energy: -153.081321 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.082 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: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -591.828680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.828680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.024495 (E_RNA) where: Base-Base interactions energy: -429.414 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.003 local terms energy: -162.607783 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -578.482905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.482905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.791303 (E_RNA) where: Base-Base interactions energy: -423.263 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.123 local terms energy: -155.405865 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -49.767 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: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -577.668638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.668638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117694 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.048 local terms energy: -157.401450 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -578.154834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.154834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.246222 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.002 local terms energy: -157.124533 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -565.174808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.174808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.252123 (E_RNA) where: Base-Base interactions energy: -420.887 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.002 local terms energy: -144.684706 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -548.734753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.734753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.877038 (E_RNA) where: Base-Base interactions energy: -421.557 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.001 local terms energy: -128.018023 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -10.482 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -544.188522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.188522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.512081 (E_RNA) where: Base-Base interactions energy: -402.200 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.001 local terms energy: -142.311738 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -48.428 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: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -535.453359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.453359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.774068 (E_RNA) where: Base-Base interactions energy: -402.255 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.018 local terms energy: -133.501024 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.524 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: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -521.952103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.952103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.890010 (E_RNA) where: Base-Base interactions energy: -388.233 where: short stacking energy: -148.042 Base-Backbone interact. energy: -0.002 local terms energy: -134.655004 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -46.946 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: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -592.788134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.788134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.076810 (E_RNA) where: Base-Base interactions energy: -425.357 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.001 local terms energy: -167.718889 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -50.170 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: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -588.492356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.492356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.658639 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.019 local terms energy: -166.267792 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.166 (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: 469 Temperature: 1.000000 Total energy: -587.791027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.791027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.971982 (E_RNA) where: Base-Base interactions energy: -426.210 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.236 local terms energy: -161.623328 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -578.762133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.762133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904281 (E_RNA) where: Base-Base interactions energy: -414.166 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.001 local terms energy: -164.737072 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -571.701424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.701424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.843417 (E_RNA) where: Base-Base interactions energy: -414.172 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.002 local terms energy: -157.669390 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -568.955837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.955837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.506916 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.007 local terms energy: -165.910031 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -557.850968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.213433 (E_RNA) where: Base-Base interactions energy: -411.213 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.005 local terms energy: -146.996059 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -516.839242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.839242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.382587 (E_RNA) where: Base-Base interactions energy: -386.192 where: short stacking energy: -142.073 Base-Backbone interact. energy: -0.001 local terms energy: -131.189518 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -44.194 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -546.140235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.140235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.166723 (E_RNA) where: Base-Base interactions energy: -405.132 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.004 local terms energy: -142.030969 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -48.629 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: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -525.150315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.150315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.566397 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.002 local terms energy: -134.632161 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -46.507 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: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -595.970902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.970902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.039240 (E_RNA) where: Base-Base interactions energy: -433.361 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.001 local terms energy: -162.677144 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -51.052 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: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -589.255472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.255472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.381971 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.002 local terms energy: -162.715681 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -51.923 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: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -586.226676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.226676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.452253 (E_RNA) where: Base-Base interactions energy: -426.544 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.001 local terms energy: -159.906911 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -574.702188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.702188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794837 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.001 local terms energy: -148.782492 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -571.526489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.526489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.035375 (E_RNA) where: Base-Base interactions energy: -419.348 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.003 local terms energy: -152.684025 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -52.099 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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -574.828753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.828753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.088440 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.002 local terms energy: -153.095606 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -553.054582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.054582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.709130 (E_RNA) where: Base-Base interactions energy: -404.496 where: short stacking energy: -154.826 Base-Backbone interact. energy: 0.330 local terms energy: -149.542652 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -503.736591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.736591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.285057 (E_RNA) where: Base-Base interactions energy: -370.957 where: short stacking energy: -133.805 Base-Backbone interact. energy: -0.009 local terms energy: -133.319245 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -538.493335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.493335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.996283 (E_RNA) where: Base-Base interactions energy: -395.212 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.000 local terms energy: -143.783575 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -535.806598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.806598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.014038 (E_RNA) where: Base-Base interactions energy: -401.689 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.000 local terms energy: -134.324511 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -592.451177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.745054 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.007 local terms energy: -163.317959 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -587.595064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.595064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.730736 (E_RNA) where: Base-Base interactions energy: -422.785 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.001 local terms energy: -165.234018 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.136 (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: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -586.893129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.893129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.076346 (E_RNA) where: Base-Base interactions energy: -433.812 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.014 local terms energy: -153.250889 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -582.872830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.872830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.197019 (E_RNA) where: Base-Base interactions energy: -415.549 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.001 local terms energy: -167.647354 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -579.377812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.661225 (E_RNA) where: Base-Base interactions energy: -422.479 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.001 local terms energy: -157.181614 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -569.716103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.716103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.075036 (E_RNA) where: Base-Base interactions energy: -421.248 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.058 local terms energy: -149.972232 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -561.684688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.812514 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.008 local terms energy: -150.068474 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -49.902 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: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -557.251918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.251918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.554574 (E_RNA) where: Base-Base interactions energy: -410.516 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.002 local terms energy: -147.036682 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -509.260296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.260296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.846709 (E_RNA) where: Base-Base interactions energy: -378.235 where: short stacking energy: -141.765 Base-Backbone interact. energy: -0.005 local terms energy: -132.756300 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -546.512293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.512293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.928999 (E_RNA) where: Base-Base interactions energy: -406.523 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.001 local terms energy: -140.404578 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -48.195 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: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -593.104109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.104109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.458491 (E_RNA) where: Base-Base interactions energy: -432.519 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.008 local terms energy: -160.932164 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -594.543936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.543936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.658225 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -165.966 Base-Backbone interact. energy: 0.473 local terms energy: -166.307279 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -51.585 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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -586.399320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.399320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.550169 (E_RNA) where: Base-Base interactions energy: -428.451 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.127 local terms energy: -157.972873 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -580.953315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.953315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.195543 (E_RNA) where: Base-Base interactions energy: -421.248 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.239 local terms energy: -159.708346 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -566.761362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.761362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.010509 (E_RNA) where: Base-Base interactions energy: -417.020 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.004 local terms energy: -150.806442 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -567.278280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.278280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.471739 (E_RNA) where: Base-Base interactions energy: -422.081 where: short stacking energy: -157.745 Base-Backbone interact. energy: -0.002 local terms energy: -145.388920 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -50.516 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: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -555.131344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.131344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.903592 (E_RNA) where: Base-Base interactions energy: -413.430 where: short stacking energy: -159.260 Base-Backbone interact. energy: -0.000 local terms energy: -142.473667 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -556.749491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.749491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.222913 (E_RNA) where: Base-Base interactions energy: -414.452 where: short stacking energy: -160.011 Base-Backbone interact. energy: 3.150 local terms energy: -145.920951 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.384 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: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -545.099141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.099141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.233272 (E_RNA) where: Base-Base interactions energy: -397.871 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.011 local terms energy: -147.351268 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -48.651 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: 472 Temperature: 1.350000 Total energy: -538.665120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.665120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.437546 (E_RNA) where: Base-Base interactions energy: -389.903 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.003 local terms energy: -150.532013 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -587.703674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.703674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.869271 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.003 local terms energy: -166.655126 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -48.836 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: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -588.765881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.765881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.142170 (E_RNA) where: Base-Base interactions energy: -427.206 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.276 local terms energy: -161.659492 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -50.140 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: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -578.488950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.488950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.649036 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.006 local terms energy: -156.313433 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -51.077 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: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -579.733545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.733545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.031097 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -167.344 Base-Backbone interact. energy: -0.002 local terms energy: -146.794188 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -588.357465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.357465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.415810 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.029 local terms energy: -163.339346 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -561.299271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.299271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.513818 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.005 local terms energy: -142.203326 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -48.279 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: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -548.111321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.111321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.967682 (E_RNA) where: Base-Base interactions energy: -401.039 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.002 local terms energy: -150.081500 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -543.540768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.540768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.292302 (E_RNA) where: Base-Base interactions energy: -403.836 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.409 local terms energy: -140.047741 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -538.947144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.947144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.213197 (E_RNA) where: Base-Base interactions energy: -392.773 where: short stacking energy: -145.897 Base-Backbone interact. energy: 0.315 local terms energy: -146.755673 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -48.020 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: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -519.005824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.005824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.532410 (E_RNA) where: Base-Base interactions energy: -381.517 where: short stacking energy: -143.247 Base-Backbone interact. energy: -0.041 local terms energy: -141.820531 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.846 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -604.133195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.133195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.178659 (E_RNA) where: Base-Base interactions energy: -436.420 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.001 local terms energy: -167.758259 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -586.308139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.308139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.312386 (E_RNA) where: Base-Base interactions energy: -436.066 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.001 local terms energy: -150.244903 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.166 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: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -579.409401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.409401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.725115 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.001 local terms energy: -158.970156 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -581.425999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.425999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.909286 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.002 local terms energy: -159.956661 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -50.253 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: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -569.140692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.140692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.334258 (E_RNA) where: Base-Base interactions energy: -419.411 where: short stacking energy: -153.991 Base-Backbone interact. energy: -0.001 local terms energy: -150.176780 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -553.542534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.542534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.954342 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.017 local terms energy: -145.798322 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -541.471670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.471670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.801393 (E_RNA) where: Base-Base interactions energy: -400.076 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.000 local terms energy: -141.725121 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -538.710051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.710051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.880096 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -147.417 Base-Backbone interact. energy: -0.003 local terms energy: -139.098678 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -534.449560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.449560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.122013 (E_RNA) where: Base-Base interactions energy: -395.926 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.004 local terms energy: -141.088150 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -532.039239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.039239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.540160 (E_RNA) where: Base-Base interactions energy: -393.775 where: short stacking energy: -147.243 Base-Backbone interact. energy: -0.309 local terms energy: -138.456703 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -595.949409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.949409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.155456 (E_RNA) where: Base-Base interactions energy: -428.787 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.002 local terms energy: -167.366758 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -592.905397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.905397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.545766 (E_RNA) where: Base-Base interactions energy: -430.219 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.007 local terms energy: -163.319273 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -48.927 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: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -582.487346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.487346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.738521 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.001 local terms energy: -155.006182 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -590.920624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.920624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.337591 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.001 local terms energy: -163.784154 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -580.533356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.533356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.930091 (E_RNA) where: Base-Base interactions energy: -427.568 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.002 local terms energy: -153.360087 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -49.861 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: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -553.935534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.677944 (E_RNA) where: Base-Base interactions energy: -406.472 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.009 local terms energy: -148.196447 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -547.706692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.706692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096970 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -155.140 Base-Backbone interact. energy: 0.967 local terms energy: -136.737712 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -46.542 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: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -552.067985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.067985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.630450 (E_RNA) where: Base-Base interactions energy: -405.242 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.002 local terms energy: -149.279998 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -525.655098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.655098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.283983 (E_RNA) where: Base-Base interactions energy: -386.689 where: short stacking energy: -146.421 Base-Backbone interact. energy: -0.005 local terms energy: -139.760002 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -527.583608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.583608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.953908 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -147.509 Base-Backbone interact. energy: -0.002 local terms energy: -132.462534 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -597.434338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.434338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.922644 (E_RNA) where: Base-Base interactions energy: -435.479 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.004 local terms energy: -162.440315 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -50.429 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: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -583.554116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.554116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.941640 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.004 local terms energy: -160.465944 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -53.542 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -574.403282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.403282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.418965 (E_RNA) where: Base-Base interactions energy: -420.903 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.126 local terms energy: -154.579913 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -561.897509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.897509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.281478 (E_RNA) where: Base-Base interactions energy: -408.859 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.007 local terms energy: -153.414904 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -567.480102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.480102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037100 (E_RNA) where: Base-Base interactions energy: -414.056 where: short stacking energy: -158.236 Base-Backbone interact. energy: -0.005 local terms energy: -153.975919 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -565.896738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.896738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.215202 (E_RNA) where: Base-Base interactions energy: -418.446 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.001 local terms energy: -147.768625 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -49.483 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: 476 Temperature: 1.200000 Total energy: -552.060922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.060922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.490516 (E_RNA) where: Base-Base interactions energy: -404.149 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.000 local terms energy: -148.340875 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -553.192128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.192128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.532026 (E_RNA) where: Base-Base interactions energy: -403.798 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.003 local terms energy: -150.652033 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -531.991183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.991183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.313463 (E_RNA) where: Base-Base interactions energy: -380.418 where: short stacking energy: -144.122 Base-Backbone interact. energy: 0.192 local terms energy: -152.806021 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -524.161927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.161927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.790760 (E_RNA) where: Base-Base interactions energy: -377.126 where: short stacking energy: -142.657 Base-Backbone interact. energy: 1.224 local terms energy: -148.889480 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -598.841094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.185628 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -170.829 Base-Backbone interact. energy: -0.001 local terms energy: -159.636603 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -585.263718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.263718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.553113 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -165.484 Base-Backbone interact. energy: 0.053 local terms energy: -167.630900 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -587.410181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.410181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.765909 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.001 local terms energy: -156.026404 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -572.961073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.961073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.505885 (E_RNA) where: Base-Base interactions energy: -423.631 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.016 local terms energy: -149.859570 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -47.571 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: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -560.622328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.622328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.176350 (E_RNA) where: Base-Base interactions energy: -409.645 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.412 local terms energy: -151.813616 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -561.779214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.779214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.080518 (E_RNA) where: Base-Base interactions energy: -408.557 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.003 local terms energy: -153.520838 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -537.617229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.617229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.087439 (E_RNA) where: Base-Base interactions energy: -400.301 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.001 local terms energy: -137.786213 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -45.849 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: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -530.813312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.813312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.115541 (E_RNA) where: Base-Base interactions energy: -393.679 where: short stacking energy: -147.790 Base-Backbone interact. energy: -0.026 local terms energy: -137.897486 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -544.601611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.601611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.943909 (E_RNA) where: Base-Base interactions energy: -400.673 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.003 local terms energy: -144.268010 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -50.607 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: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -519.995632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.995632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.628644 (E_RNA) where: Base-Base interactions energy: -396.551 where: short stacking energy: -153.038 Base-Backbone interact. energy: -0.004 local terms energy: -127.074071 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -588.813666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.813666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.998638 (E_RNA) where: Base-Base interactions energy: -424.662 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.002 local terms energy: -165.340262 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -592.029236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.029236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.249955 (E_RNA) where: Base-Base interactions energy: -430.523 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.005 local terms energy: -161.721750 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -51.327 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: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -584.270545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.270545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.557621 (E_RNA) where: Base-Base interactions energy: -426.739 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.001 local terms energy: -157.817825 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -574.924866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.924866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.458218 (E_RNA) where: Base-Base interactions energy: -414.214 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.001 local terms energy: -161.642385 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -572.451179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.451179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.609170 (E_RNA) where: Base-Base interactions energy: -421.095 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.001 local terms energy: -151.513172 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -49.723 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: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -551.599302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.599302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.011169 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.002 local terms energy: -138.568928 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -547.755539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.755539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.057916 (E_RNA) where: Base-Base interactions energy: -402.988 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.199 local terms energy: -144.870548 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -543.501626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.501626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.067946 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.001 local terms energy: -137.618371 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -549.769621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.769621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.229804 (E_RNA) where: Base-Base interactions energy: -403.815 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.291 local terms energy: -146.123262 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -525.389622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.389622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.314473 (E_RNA) where: Base-Base interactions energy: -382.942 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.004 local terms energy: -144.388024 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -592.360988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.360988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.478448 (E_RNA) where: Base-Base interactions energy: -437.473 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.577 local terms energy: -157.142689 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.714 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -588.494533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.494533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.847006 (E_RNA) where: Base-Base interactions energy: -427.600 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.001 local terms energy: -161.246652 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -584.055589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.055589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.157871 (E_RNA) where: Base-Base interactions energy: -417.740 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.000 local terms energy: -166.417383 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -575.502646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.502646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.604667 (E_RNA) where: Base-Base interactions energy: -424.903 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.001 local terms energy: -150.701077 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -563.166403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.166403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.507715 (E_RNA) where: Base-Base interactions energy: -418.262 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.004 local terms energy: -145.770505 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -564.609681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.609681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.974671 (E_RNA) where: Base-Base interactions energy: -406.262 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.000 local terms energy: -158.712719 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -546.840752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.840752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.966906 (E_RNA) where: Base-Base interactions energy: -399.147 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.005 local terms energy: -147.815045 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -48.676 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: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -541.607311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.607311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.270633 (E_RNA) where: Base-Base interactions energy: -393.151 where: short stacking energy: -147.683 Base-Backbone interact. energy: -0.005 local terms energy: -149.114978 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -543.446067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.446067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.670416 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.321 local terms energy: -147.120800 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -528.868276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.868276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.366336 (E_RNA) where: Base-Base interactions energy: -389.301 where: short stacking energy: -146.543 Base-Backbone interact. energy: -0.001 local terms energy: -140.228304 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -598.728150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.728150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.819274 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.000 local terms energy: -159.375451 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -47.894 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -587.078422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.078422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.262262 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.003 local terms energy: -153.394212 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -588.102062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.102062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.238920 (E_RNA) where: Base-Base interactions energy: -430.355 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.022 local terms energy: -157.862472 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.001 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: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -556.194703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.194703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.679470 (E_RNA) where: Base-Base interactions energy: -406.075 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.018 local terms energy: -150.586610 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -569.742502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.742502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.901253 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -158.099 Base-Backbone interact. energy: -0.005 local terms energy: -150.953443 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -48.230 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: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -560.769859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.769859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.096267 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.004 local terms energy: -143.367590 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -48.838 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: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -558.389301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.389301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.065489 (E_RNA) where: Base-Base interactions energy: -413.034 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.006 local terms energy: -146.025604 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -49.879 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: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -527.366253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.366253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.785490 (E_RNA) where: Base-Base interactions energy: -390.007 where: short stacking energy: -143.453 Base-Backbone interact. energy: -0.002 local terms energy: -137.776916 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -48.570 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: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -536.645535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.645535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.790691 (E_RNA) where: Base-Base interactions energy: -396.589 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.006 local terms energy: -140.195596 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -47.221 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -509.310185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.310185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.117449 (E_RNA) where: Base-Base interactions energy: -371.732 where: short stacking energy: -147.901 Base-Backbone interact. energy: -0.008 local terms energy: -140.377655 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -605.913115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.913115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.065194 (E_RNA) where: Base-Base interactions energy: -432.939 where: short stacking energy: -166.910 Base-Backbone interact. energy: -0.002 local terms energy: -173.124499 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -50.332 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: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -589.551391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.551391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.672821 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.156 local terms energy: -155.869684 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -585.563351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.563351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.744778 (E_RNA) where: Base-Base interactions energy: -418.549 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.010 local terms energy: -167.855267 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -582.816536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.816536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.211846 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.005 local terms energy: -164.988986 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -573.488005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.966080 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.002 local terms energy: -151.831983 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -566.355001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.355001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.811563 (E_RNA) where: Base-Base interactions energy: -419.469 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.002 local terms energy: -147.551468 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -558.019503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.019503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.704360 (E_RNA) where: Base-Base interactions energy: -404.428 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.010 local terms energy: -154.266849 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -549.050854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.050854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.500245 (E_RNA) where: Base-Base interactions energy: -412.644 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.001 local terms energy: -136.855201 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -517.409317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.409317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.093711 (E_RNA) where: Base-Base interactions energy: -389.332 where: short stacking energy: -147.842 Base-Backbone interact. energy: -0.015 local terms energy: -128.746375 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -502.245042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.245042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.722870 (E_RNA) where: Base-Base interactions energy: -386.119 where: short stacking energy: -141.589 Base-Backbone interact. energy: -0.003 local terms energy: -117.347948 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -10.767 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -594.647560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.647560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.885995 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.033 local terms energy: -159.570925 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -50.088 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: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -589.932268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.932268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.145828 (E_RNA) where: Base-Base interactions energy: -428.280 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.003 local terms energy: -161.862752 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -584.857462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.857462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.235473 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.000 local terms energy: -161.413182 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -573.557522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.557522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.901547 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.001 local terms energy: -162.065412 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -581.125277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.125277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.547883 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.003 local terms energy: -152.507893 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -568.537799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.537799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.863674 (E_RNA) where: Base-Base interactions energy: -405.568 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.001 local terms energy: -163.295136 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.402 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: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -566.096331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.096331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.302566 (E_RNA) where: Base-Base interactions energy: -420.317 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.001 local terms energy: -145.984508 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.976 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: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -558.962798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.962798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.056753 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.041 local terms energy: -155.394236 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -49.129 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: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -537.699017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.699017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.127379 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -152.824 Base-Backbone interact. energy: -0.001 local terms energy: -127.217249 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -535.449916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.449916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.666768 (E_RNA) where: Base-Base interactions energy: -404.078 where: short stacking energy: -153.707 Base-Backbone interact. energy: -0.604 local terms energy: -130.984768 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -46.476 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: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -596.197569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.197569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.270458 (E_RNA) where: Base-Base interactions energy: -428.834 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.001 local terms energy: -167.434823 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -51.420 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: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -586.072160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.072160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.267491 (E_RNA) where: Base-Base interactions energy: -432.702 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.309 local terms energy: -153.257090 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -49.286 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: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -580.473411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.473411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.625644 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.000 local terms energy: -163.378077 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -582.796672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.796672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.833249 (E_RNA) where: Base-Base interactions energy: -427.166 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.001 local terms energy: -156.770530 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -574.742286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.742286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.836942 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.000 local terms energy: -157.451193 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -46.509 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: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -559.471874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.471874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.803415 (E_RNA) where: Base-Base interactions energy: -417.224 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.001 local terms energy: -142.577920 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -48.320 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: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -561.154831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.154831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.397988 (E_RNA) where: Base-Base interactions energy: -410.908 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.251 local terms energy: -150.239192 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -526.293742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.293742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.816536 (E_RNA) where: Base-Base interactions energy: -392.818 where: short stacking energy: -151.259 Base-Backbone interact. energy: -0.004 local terms energy: -133.994774 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -553.247269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.247269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.524683 (E_RNA) where: Base-Base interactions energy: -408.200 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.001 local terms energy: -145.323146 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -48.212 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: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -520.272121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.272121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.177865 (E_RNA) where: Base-Base interactions energy: -374.032 where: short stacking energy: -146.288 Base-Backbone interact. energy: 0.040 local terms energy: -147.302989 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -600.212617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.212617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.426486 (E_RNA) where: Base-Base interactions energy: -432.529 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.001 local terms energy: -167.896081 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -50.596 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: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -594.664805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.664805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.783565 (E_RNA) where: Base-Base interactions energy: -432.060 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.199 local terms energy: -162.524274 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -576.950728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.138889 (E_RNA) where: Base-Base interactions energy: -419.084 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.004 local terms energy: -158.050537 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -577.963554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.963554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.483047 (E_RNA) where: Base-Base interactions energy: -416.234 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.430 local terms energy: -161.819152 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -563.693709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.693709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.112745 (E_RNA) where: Base-Base interactions energy: -412.216 where: short stacking energy: -160.379 Base-Backbone interact. energy: -0.000 local terms energy: -151.896375 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -49.659 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: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -561.833703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.833703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.032424 (E_RNA) where: Base-Base interactions energy: -416.514 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.001 local terms energy: -145.589827 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -537.261208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.261208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.694622 (E_RNA) where: Base-Base interactions energy: -406.447 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.001 local terms energy: -131.246992 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -553.752108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.752108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.976551 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.002 local terms energy: -136.483979 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -46.784 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: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -544.720720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.720720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.851392 (E_RNA) where: Base-Base interactions energy: -396.061 where: short stacking energy: -154.113 Base-Backbone interact. energy: -0.002 local terms energy: -149.788825 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -527.905062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.905062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.597148 (E_RNA) where: Base-Base interactions energy: -386.457 where: short stacking energy: -141.440 Base-Backbone interact. energy: -0.364 local terms energy: -141.776751 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -595.337050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.337050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.408303 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.003 local terms energy: -155.388407 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -49.745 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: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -589.330818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.330818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.732126 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.001 local terms energy: -166.098462 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -578.158285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.158285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.285510 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -159.930 Base-Backbone interact. energy: 0.887 local terms energy: -156.802800 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -579.980608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.980608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.047929 (E_RNA) where: Base-Base interactions energy: -428.605 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.003 local terms energy: -152.221954 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -562.646389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.646389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.243912 (E_RNA) where: Base-Base interactions energy: -413.878 where: short stacking energy: -164.029 Base-Backbone interact. energy: 0.415 local terms energy: -149.781074 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -558.058916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.058916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.443194 (E_RNA) where: Base-Base interactions energy: -408.396 where: short stacking energy: -158.911 Base-Backbone interact. energy: -0.000 local terms energy: -152.056850 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -533.630455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.630455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.283911 (E_RNA) where: Base-Base interactions energy: -399.261 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.000 local terms energy: -139.101692 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -540.647216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.647216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.237888 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -153.171 Base-Backbone interact. energy: -0.075 local terms energy: -149.300436 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -534.202775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.202775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.556571 (E_RNA) where: Base-Base interactions energy: -395.586 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.212 local terms energy: -139.675798 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -525.109763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.109763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.728867 (E_RNA) where: Base-Base interactions energy: -387.514 where: short stacking energy: -145.452 Base-Backbone interact. energy: 1.597 local terms energy: -140.077456 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -591.925480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.925480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.078622 (E_RNA) where: Base-Base interactions energy: -433.092 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.028 local terms energy: -158.958023 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -50.498 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: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -595.130936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.130936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.307502 (E_RNA) where: Base-Base interactions energy: -431.411 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.001 local terms energy: -163.895304 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -590.429987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.429987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.498896 (E_RNA) where: Base-Base interactions energy: -440.416 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.001 local terms energy: -150.081912 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -581.728113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.728113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.912651 (E_RNA) where: Base-Base interactions energy: -426.935 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.001 local terms energy: -154.977205 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -572.298190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.298190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.539799 (E_RNA) where: Base-Base interactions energy: -416.645 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.370 local terms energy: -156.379222 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -554.082780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.082780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.598817 (E_RNA) where: Base-Base interactions energy: -412.800 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.018 local terms energy: -141.781411 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -557.797151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.797151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.091400 (E_RNA) where: Base-Base interactions energy: -412.081 where: short stacking energy: -154.189 Base-Backbone interact. energy: -0.631 local terms energy: -145.379968 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -532.059114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.059114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.430808 (E_RNA) where: Base-Base interactions energy: -393.120 where: short stacking energy: -146.665 Base-Backbone interact. energy: -0.003 local terms energy: -139.307775 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -530.651254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.651254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.183656 (E_RNA) where: Base-Base interactions energy: -400.477 where: short stacking energy: -151.727 Base-Backbone interact. energy: -0.004 local terms energy: -132.423163 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -529.525955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.525955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.746995 (E_RNA) where: Base-Base interactions energy: -379.101 where: short stacking energy: -142.225 Base-Backbone interact. energy: -0.003 local terms energy: -151.657833 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -597.824562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.824562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.867195 (E_RNA) where: Base-Base interactions energy: -431.658 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.001 local terms energy: -166.208609 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -595.760147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.760147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.920252 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.003 local terms energy: -158.120888 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -588.083424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.083424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.274809 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.001 local terms energy: -166.388558 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -577.677374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.677374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.133536 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.002 local terms energy: -151.562371 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -564.519606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.519606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.685148 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.002 local terms energy: -145.642429 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -563.153245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.153245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.340286 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.010 local terms energy: -154.833355 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -48.422 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: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -550.342805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.342805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.676461 (E_RNA) where: Base-Base interactions energy: -391.656 where: short stacking energy: -148.699 Base-Backbone interact. energy: -0.002 local terms energy: -159.017639 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -541.151557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.151557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.607318 (E_RNA) where: Base-Base interactions energy: -407.065 where: short stacking energy: -152.746 Base-Backbone interact. energy: 0.784 local terms energy: -135.326594 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -48.758 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: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -516.135292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.135292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.640490 (E_RNA) where: Base-Base interactions energy: -382.236 where: short stacking energy: -145.772 Base-Backbone interact. energy: -0.035 local terms energy: -134.369814 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -46.244 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: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -536.731469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.731469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.119510 (E_RNA) where: Base-Base interactions energy: -391.725 where: short stacking energy: -148.849 Base-Backbone interact. energy: -0.417 local terms energy: -144.977126 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -47.345 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: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -596.173027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.173027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.363635 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.001 local terms energy: -164.452321 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -584.924477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.924477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080499 (E_RNA) where: Base-Base interactions energy: -426.062 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.000 local terms energy: -159.017739 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -47.348 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: 488 Temperature: 1.000000 Total energy: -598.466791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.466791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.616638 (E_RNA) where: Base-Base interactions energy: -431.168 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.000 local terms energy: -167.448430 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -574.774556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.774556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.904186 (E_RNA) where: Base-Base interactions energy: -417.146 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.001 local terms energy: -157.757189 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -576.622466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.622466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.886067 (E_RNA) where: Base-Base interactions energy: -427.675 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.001 local terms energy: -149.580121 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -576.606677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.606677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.759016 (E_RNA) where: Base-Base interactions energy: -422.707 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.021 local terms energy: -154.287293 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.152 (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: 488 Temperature: 1.200000 Total energy: -563.571120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.571120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.069118 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.007 local terms energy: -144.866931 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -544.421456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.421456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.689066 (E_RNA) where: Base-Base interactions energy: -401.613 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.004 local terms energy: -143.071820 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -48.801 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: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -534.781280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.781280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.354537 (E_RNA) where: Base-Base interactions energy: -394.906 where: short stacking energy: -152.154 Base-Backbone interact. energy: -0.653 local terms energy: -139.967697 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -514.942712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.942712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.436946 (E_RNA) where: Base-Base interactions energy: -386.217 where: short stacking energy: -148.141 Base-Backbone interact. energy: -0.240 local terms energy: -128.980688 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -47.331 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: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -597.893114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.893114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.971670 (E_RNA) where: Base-Base interactions energy: -436.011 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.024 local terms energy: -161.936597 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -51.773 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: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -590.716669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.716669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.901265 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.576 local terms energy: -168.280668 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -573.474286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.474286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.535281 (E_RNA) where: Base-Base interactions energy: -431.769 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.002 local terms energy: -141.764620 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -580.433267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.433267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.579961 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.000 local terms energy: -158.412569 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -576.961250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.961250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.167942 (E_RNA) where: Base-Base interactions energy: -431.605 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.000 local terms energy: -145.879964 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.207 (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: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -567.145816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.145816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.518591 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.002 local terms energy: -150.167435 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -550.466199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.466199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.988677 (E_RNA) where: Base-Base interactions energy: -399.406 where: short stacking energy: -150.242 Base-Backbone interact. energy: -0.001 local terms energy: -151.581523 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -542.897047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.897047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.184950 (E_RNA) where: Base-Base interactions energy: -403.257 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.004 local terms energy: -139.923751 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -48.210 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: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -550.372269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.372269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.202186 (E_RNA) where: Base-Base interactions energy: -403.328 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.000 local terms energy: -147.873695 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.896 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: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -489.965252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.965252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.970448 (E_RNA) where: Base-Base interactions energy: -361.616 where: short stacking energy: -134.997 Base-Backbone interact. energy: 0.281 local terms energy: -130.469561 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 1.005 (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: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -595.505609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.505609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.701174 (E_RNA) where: Base-Base interactions energy: -434.018 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.002 local terms energy: -161.681754 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -601.307151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.307151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.508731 (E_RNA) where: Base-Base interactions energy: -436.938 where: short stacking energy: -169.403 Base-Backbone interact. energy: -0.165 local terms energy: -164.405920 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -586.209946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.209946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.422492 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.001 local terms energy: -162.720808 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.853 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: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -579.712645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.712645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.020468 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.001 local terms energy: -151.852329 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -49.268 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: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -570.041568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.041568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.276694 (E_RNA) where: Base-Base interactions energy: -421.746 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.041 local terms energy: -148.489700 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -48.953 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: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -553.030497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.030497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.217823 (E_RNA) where: Base-Base interactions energy: -420.194 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.013 local terms energy: -133.083735 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -560.869728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.869728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.085702 (E_RNA) where: Base-Base interactions energy: -409.273 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.001 local terms energy: -151.812069 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -49.790 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: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -544.417978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.417978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.689646 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.001 local terms energy: -142.743210 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -535.634146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.634146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.209407 (E_RNA) where: Base-Base interactions energy: -389.194 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.032 local terms energy: -147.627771 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.575 (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: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -493.486943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.486943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.765319 (E_RNA) where: Base-Base interactions energy: -372.165 where: short stacking energy: -138.005 Base-Backbone interact. energy: -0.042 local terms energy: -121.558115 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -43.334 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: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -590.453957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.453957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.711101 (E_RNA) where: Base-Base interactions energy: -428.763 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.007 local terms energy: -161.940747 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -590.351018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.351018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.642004 (E_RNA) where: Base-Base interactions energy: -425.799 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.003 local terms energy: -164.840933 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -52.731 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: 491 Temperature: 1.000000 Total energy: -579.490902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.490902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.625551 (E_RNA) where: Base-Base interactions energy: -417.958 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.000 local terms energy: -161.666863 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -580.955780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.955780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.294480 (E_RNA) where: Base-Base interactions energy: -419.007 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.001 local terms energy: -162.286552 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -51.332 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: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -564.328283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.328283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.521490 (E_RNA) where: Base-Base interactions energy: -409.164 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.001 local terms energy: -155.356866 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -49.391 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: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -560.191397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.191397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.622333 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.002 local terms energy: -144.002196 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -555.878369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.878369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.268572 (E_RNA) where: Base-Base interactions energy: -414.945 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.002 local terms energy: -141.321301 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.100 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: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -548.453117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.453117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.958898 (E_RNA) where: Base-Base interactions energy: -400.242 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.010 local terms energy: -150.722768 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -21.519 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: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -527.751998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.751998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.220666 (E_RNA) where: Base-Base interactions energy: -397.909 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.006 local terms energy: -130.698998 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -11.196 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -492.986265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.986265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.516100 (E_RNA) where: Base-Base interactions energy: -375.368 where: short stacking energy: -140.462 Base-Backbone interact. energy: 0.966 local terms energy: -119.113390 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -37.168 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: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -590.188020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.188020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.441809 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -163.823 Base-Backbone interact. energy: 0.450 local terms energy: -161.808105 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -590.497155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.497155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.990830 (E_RNA) where: Base-Base interactions energy: -429.015 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.001 local terms energy: -161.974970 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -582.585968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.585968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.645669 (E_RNA) where: Base-Base interactions energy: -424.851 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.042 local terms energy: -157.752207 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -585.411516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.411516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.799923 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.000 local terms energy: -160.740109 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -558.515514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.515514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.115299 (E_RNA) where: Base-Base interactions energy: -407.318 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.001 local terms energy: -151.796754 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -565.886309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.886309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.195050 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.002 local terms energy: -142.578997 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -48.272 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: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -559.373427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.373427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.475944 (E_RNA) where: Base-Base interactions energy: -404.634 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.045 local terms energy: -154.796839 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -51.248 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: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -546.398560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.398560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.967040 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.003 local terms energy: -142.867763 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -480.886148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.886148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.567571 (E_RNA) where: Base-Base interactions energy: -361.205 where: short stacking energy: -134.001 Base-Backbone interact. energy: -0.161 local terms energy: -122.202112 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -518.997549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.997549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.853723 (E_RNA) where: Base-Base interactions energy: -386.918 where: short stacking energy: -149.299 Base-Backbone interact. energy: -0.100 local terms energy: -135.440691 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -596.038313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.038313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334586 (E_RNA) where: Base-Base interactions energy: -428.045 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.047 local terms energy: -168.519468 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -591.512134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.512134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.834325 (E_RNA) where: Base-Base interactions energy: -434.145 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.074 local terms energy: -157.614755 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -51.044 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: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -577.340638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.340638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.536934 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.000 local terms energy: -152.452035 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -47.086 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: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -582.375231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.375231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.773190 (E_RNA) where: Base-Base interactions energy: -419.074 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.001 local terms energy: -164.716805 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -573.476411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.476411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.103826 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.001 local terms energy: -151.619448 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -564.679486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.679486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.294142 (E_RNA) where: Base-Base interactions energy: -417.278 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.008 local terms energy: -148.070592 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.615 (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: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -567.646652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.646652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.021417 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.002 local terms energy: -145.859064 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -51.420 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: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -552.124082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.124082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.091702 (E_RNA) where: Base-Base interactions energy: -398.042 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.005 local terms energy: -155.045065 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -487.166870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.166870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.773377 (E_RNA) where: Base-Base interactions energy: -355.656 where: short stacking energy: -127.918 Base-Backbone interact. energy: -1.033 local terms energy: -133.264609 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -520.898206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.898206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.243229 (E_RNA) where: Base-Base interactions energy: -387.694 where: short stacking energy: -146.538 Base-Backbone interact. energy: -0.006 local terms energy: -134.619238 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -590.818610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.818610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.964640 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.470 local terms energy: -161.168928 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -597.350851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.350851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.505699 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.001 local terms energy: -157.200001 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -51.385 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: 494 Temperature: 1.000000 Total energy: -578.575121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.575121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.796667 (E_RNA) where: Base-Base interactions energy: -429.051 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.001 local terms energy: -149.744872 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -48.006 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: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -577.356948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.356948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.574558 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.239 local terms energy: -153.931349 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.218 (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: 494 Temperature: 1.100000 Total energy: -557.711223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.711223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.037961 (E_RNA) where: Base-Base interactions energy: -406.646 where: short stacking energy: -158.674 Base-Backbone interact. energy: -0.010 local terms energy: -151.381734 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -47.692 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: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -563.179014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.179014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.801689 (E_RNA) where: Base-Base interactions energy: -409.816 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.005 local terms energy: -153.980505 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -560.979726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.979726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.573893 (E_RNA) where: Base-Base interactions energy: -404.814 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.003 local terms energy: -156.756761 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -549.069375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.665334 (E_RNA) where: Base-Base interactions energy: -396.889 where: short stacking energy: -146.442 Base-Backbone interact. energy: -0.075 local terms energy: -152.701555 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -50.635 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: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -546.541429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.541429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.898768 (E_RNA) where: Base-Base interactions energy: -403.003 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.000 local terms energy: -145.463036 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -462.490720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.490720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.106529 (E_RNA) where: Base-Base interactions energy: -351.137 where: short stacking energy: -131.566 Base-Backbone interact. energy: 1.289 local terms energy: -118.396099 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -592.544550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.544550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.964714 (E_RNA) where: Base-Base interactions energy: -430.543 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.524 local terms energy: -161.897346 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -51.209 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: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -586.351567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.541139 (E_RNA) where: Base-Base interactions energy: -425.772 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.001 local terms energy: -160.767957 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -586.318657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.318657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.451179 (E_RNA) where: Base-Base interactions energy: -426.633 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.001 local terms energy: -160.139814 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -580.858992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.858992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.133229 (E_RNA) where: Base-Base interactions energy: -420.518 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.001 local terms energy: -160.760439 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -556.713590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.713590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.999767 (E_RNA) where: Base-Base interactions energy: -409.033 where: short stacking energy: -152.891 Base-Backbone interact. energy: -0.006 local terms energy: -147.960889 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -48.359 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: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -574.963430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.963430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.210467 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.575 local terms energy: -153.058933 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -46.526 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: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -555.866269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.866269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.993603 (E_RNA) where: Base-Base interactions energy: -405.749 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.002 local terms energy: -150.242563 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -47.621 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: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -540.063771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.063771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.069426 (E_RNA) where: Base-Base interactions energy: -392.744 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.021 local terms energy: -148.303705 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -536.879530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.879530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.265354 (E_RNA) where: Base-Base interactions energy: -395.066 where: short stacking energy: -154.362 Base-Backbone interact. energy: 0.813 local terms energy: -143.012153 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -474.205222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.205222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.887269 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -131.057 Base-Backbone interact. energy: -0.006 local terms energy: -114.373189 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -603.396857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.396857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.579735 (E_RNA) where: Base-Base interactions energy: -432.220 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.001 local terms energy: -171.359506 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -52.211 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: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -596.460684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.460684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.530200 (E_RNA) where: Base-Base interactions energy: -432.772 where: short stacking energy: -167.656 Base-Backbone interact. energy: 0.005 local terms energy: -163.762547 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -591.426121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.426121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.568890 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.001 local terms energy: -165.523580 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -575.103732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.103732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.556192 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.001 local terms energy: -161.299939 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -577.665484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.703824 (E_RNA) where: Base-Base interactions energy: -427.701 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.000 local terms energy: -150.002776 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.728 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: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -566.520053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.520053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.696935 (E_RNA) where: Base-Base interactions energy: -407.864 where: short stacking energy: -156.410 Base-Backbone interact. energy: 0.891 local terms energy: -159.723278 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -47.853 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: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -558.613449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.613449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.771154 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.001 local terms energy: -144.505971 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -50.336 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: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -534.880907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.880907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.057725 (E_RNA) where: Base-Base interactions energy: -401.558 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.075 local terms energy: -133.425233 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -47.858 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: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -530.070422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.070422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.422150 (E_RNA) where: Base-Base interactions energy: -399.694 where: short stacking energy: -155.020 Base-Backbone interact. energy: 0.477 local terms energy: -131.205446 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -47.821 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: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -486.406131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.406131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.051877 (E_RNA) where: Base-Base interactions energy: -358.554 where: short stacking energy: -132.799 Base-Backbone interact. energy: -0.019 local terms energy: -129.212169 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -597.090286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.090286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.209261 (E_RNA) where: Base-Base interactions energy: -430.283 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.002 local terms energy: -166.924203 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -52.548 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: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -590.384017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.384017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.579699 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.001 local terms energy: -161.851400 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -589.975703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.975703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265325 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.005 local terms energy: -161.701559 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -571.576458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.576458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.916909 (E_RNA) where: Base-Base interactions energy: -420.611 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.050 local terms energy: -152.570197 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -578.078016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.078016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.323127 (E_RNA) where: Base-Base interactions energy: -420.036 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.001 local terms energy: -158.285974 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -556.793554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.793554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.052566 (E_RNA) where: Base-Base interactions energy: -396.059 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.044 local terms energy: -160.949727 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -554.583151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.583151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.727286 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -160.732 Base-Backbone interact. energy: 1.192 local terms energy: -138.668810 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.144 (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: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -545.721899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.721899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.537304 (E_RNA) where: Base-Base interactions energy: -391.570 where: short stacking energy: -150.190 Base-Backbone interact. energy: -0.001 local terms energy: -154.965416 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -49.260 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: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -532.222962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.222962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.571763 (E_RNA) where: Base-Base interactions energy: -396.890 where: short stacking energy: -146.546 Base-Backbone interact. energy: -0.066 local terms energy: -135.616170 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -12.096 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -48.370 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: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -465.303045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.303045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.693900 (E_RNA) where: Base-Base interactions energy: -352.765 where: short stacking energy: -119.119 Base-Backbone interact. energy: -0.050 local terms energy: -113.116673 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -600.576752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.576752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.608952 (E_RNA) where: Base-Base interactions energy: -429.920 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.000 local terms energy: -170.688797 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -586.112151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.112151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.416524 (E_RNA) where: Base-Base interactions energy: -423.047 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.046 local terms energy: -163.765879 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -573.170244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.170244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743265 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -163.983 Base-Backbone interact. energy: -0.007 local terms energy: -153.967789 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -578.512367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.512367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.806103 (E_RNA) where: Base-Base interactions energy: -422.668 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.002 local terms energy: -157.897862 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -573.805188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.954013 (E_RNA) where: Base-Base interactions energy: -418.976 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.001 local terms energy: -154.977500 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -47.719 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: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -561.740661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.740661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.007596 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.006 local terms energy: -148.170346 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -556.812195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.812195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.676388 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.020 local terms energy: -155.319695 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -545.838317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.838317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.655979 (E_RNA) where: Base-Base interactions energy: -406.773 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.002 local terms energy: -139.880108 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -535.915759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.915759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.733031 (E_RNA) where: Base-Base interactions energy: -397.010 where: short stacking energy: -150.335 Base-Backbone interact. energy: 0.350 local terms energy: -140.073072 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -448.702525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.702525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.021179 (E_RNA) where: Base-Base interactions energy: -340.326 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.464 local terms energy: -113.231094 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 5.319 (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: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -596.571190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.571190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.777819 (E_RNA) where: Base-Base interactions energy: -434.787 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.001 local terms energy: -161.989909 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.059 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: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -594.410409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.410409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.672630 (E_RNA) where: Base-Base interactions energy: -428.743 where: short stacking energy: -164.289 Base-Backbone interact. energy: 0.777 local terms energy: -167.170020 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -569.706004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.706004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.768284 (E_RNA) where: Base-Base interactions energy: -428.190 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.014 local terms energy: -141.564322 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -47.336 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: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -575.354343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.354343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433648 (E_RNA) where: Base-Base interactions energy: -417.591 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.001 local terms energy: -157.842054 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -51.282 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: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -573.368486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.368486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.546724 (E_RNA) where: Base-Base interactions energy: -418.224 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.002 local terms energy: -155.320704 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -558.138069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.508551 (E_RNA) where: Base-Base interactions energy: -410.855 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.011 local terms energy: -147.642819 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -537.116869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.116869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.767994 (E_RNA) where: Base-Base interactions energy: -385.206 where: short stacking energy: -140.823 Base-Backbone interact. energy: -0.031 local terms energy: -152.530597 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -544.859141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.859141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.232519 (E_RNA) where: Base-Base interactions energy: -389.404 where: short stacking energy: -148.699 Base-Backbone interact. energy: -0.010 local terms energy: -155.818333 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -546.707942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.707942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.864627 (E_RNA) where: Base-Base interactions energy: -402.145 where: short stacking energy: -147.407 Base-Backbone interact. energy: -0.003 local terms energy: -144.716100 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -48.288 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: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -464.300496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.300496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.063061 (E_RNA) where: Base-Base interactions energy: -336.870 where: short stacking energy: -123.189 Base-Backbone interact. energy: -0.048 local terms energy: -128.144844 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -38.975 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: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -596.683801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.683801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.830663 (E_RNA) where: Base-Base interactions energy: -432.034 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.001 local terms energy: -164.795669 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -49.225 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: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -591.240861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.240861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.437061 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.000 local terms energy: -157.255104 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.955 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -588.806290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.806290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918312 (E_RNA) where: Base-Base interactions energy: -430.825 where: short stacking energy: -167.093 Base-Backbone interact. energy: -0.002 local terms energy: -158.091898 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -50.686 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: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -572.359331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.359331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952807 (E_RNA) where: Base-Base interactions energy: -407.551 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.007 local terms energy: -165.395561 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -52.844 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: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -567.814876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.814876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.081978 (E_RNA) where: Base-Base interactions energy: -407.330 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.005 local terms energy: -162.295046 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -566.595998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.595998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.678327 (E_RNA) where: Base-Base interactions energy: -415.796 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.015 local terms energy: -150.867808 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -50.807 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: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -544.900237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.900237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.225189 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.258 local terms energy: -138.840997 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -47.627 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: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -535.576167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.576167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.217670 (E_RNA) where: Base-Base interactions energy: -401.740 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.056 local terms energy: -134.421011 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -541.561743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.561743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.884464 (E_RNA) where: Base-Base interactions energy: -395.148 where: short stacking energy: -149.012 Base-Backbone interact. energy: -0.024 local terms energy: -146.712494 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -478.508941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.508941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.860923 (E_RNA) where: Base-Base interactions energy: -358.186 where: short stacking energy: -124.363 Base-Backbone interact. energy: 0.011 local terms energy: -120.685666 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -35.257 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: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -601.306028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.490779 (E_RNA) where: Base-Base interactions energy: -435.413 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.002 local terms energy: -166.076539 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -50.550 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: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -595.029125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.029125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.513318 (E_RNA) where: Base-Base interactions energy: -426.798 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.013 local terms energy: -168.703151 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -587.570438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.736784 (E_RNA) where: Base-Base interactions energy: -421.158 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.000 local terms energy: -166.578000 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -50.560 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: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -574.144984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.144984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.346477 (E_RNA) where: Base-Base interactions energy: -418.903 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.000 local terms energy: -155.443453 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -570.543604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.543604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.831800 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.014 local terms energy: -160.306027 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -552.987967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.987967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.302037 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -152.916 Base-Backbone interact. energy: -0.047 local terms energy: -148.651842 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -565.097280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.097280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.542372 (E_RNA) where: Base-Base interactions energy: -417.175 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.042 local terms energy: -148.324802 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -553.606398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.606398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.156352 (E_RNA) where: Base-Base interactions energy: -407.267 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.174 local terms energy: -146.715795 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -533.841069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.841069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.122126 (E_RNA) where: Base-Base interactions energy: -399.073 where: short stacking energy: -153.060 Base-Backbone interact. energy: -0.006 local terms energy: -135.042933 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -475.855861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.855861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.227560 (E_RNA) where: Base-Base interactions energy: -341.052 where: short stacking energy: -127.187 Base-Backbone interact. energy: -0.045 local terms energy: -138.532322 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15025504 moves confirmed later: 15233596 all moves confirmed: 30259100 percent of confirmed moves: 3.782388 current total energy: -571.067792 recalc. total energy: -571.067792 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15133568 moves confirmed later: 15346257 all moves confirmed: 30479825 percent of confirmed moves: 3.809978 current total energy: -542.350641 recalc. total energy: -542.350641 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14392730 moves confirmed later: 14587896 all moves confirmed: 28980626 percent of confirmed moves: 3.622578 current total energy: -541.542756 recalc. total energy: -541.542756 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14706056 moves confirmed later: 14907870 all moves confirmed: 29613926 percent of confirmed moves: 3.701741 current total energy: -513.867616 recalc. total energy: -513.867616 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14474743 moves confirmed later: 14666137 all moves confirmed: 29140880 percent of confirmed moves: 3.642610 current total energy: -520.327427 recalc. total energy: -520.327427 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14443234 moves confirmed later: 14633684 all moves confirmed: 29076918 percent of confirmed moves: 3.634615 current total energy: -488.694086 recalc. total energy: -488.694086 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14958768 moves confirmed later: 15172953 all moves confirmed: 30131721 percent of confirmed moves: 3.766465 current total energy: -525.958449 recalc. total energy: -525.958449 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14681062 moves confirmed later: 14885173 all moves confirmed: 29566235 percent of confirmed moves: 3.695779 current total energy: -511.756745 recalc. total energy: -511.756745 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14455728 moves confirmed later: 14648814 all moves confirmed: 29104542 percent of confirmed moves: 3.638068 current total energy: -453.329965 recalc. total energy: -453.329965 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14372792 moves confirmed later: 14570946 all moves confirmed: 28943738 percent of confirmed moves: 3.617967 current total energy: -429.861389 recalc. total energy: -429.861389 out arg RESULTS//1/H83-2fee939f_01 Time of doing 8000000 iterations: 5389.022 seconds